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ENAMINE-ZINC01103554

 MMsINC code: MMs01238247
Type: Neutral
Formula: C31H27N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1
cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C31H27N3O6S/c1-33(2)41(38,39)26-15-13-22(14-16-26)29(35)27-28(34(31(37)30(27)36)20-21-8-7-17-32-19-21)23-9-6-12-25(18-23)40-24-10-4-3-5-11-24/h3-19,28,36H,20H2,1-2H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.638 g/mol  logS: -6.06863  SlogP: 5.2646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933408  Sterimol/B1: 2.61352  Sterimol/B2: 6.34055  Sterimol/B3: 6.85481
  Sterimol/B4: 7.36271  Sterimol/L: 18.5322 
 
 Surface and Volume Properties
  Accessible surface: 820.99  Positive charged surface: 519.357  Negative charged surface: 301.633  Volume: 519.125
  Hydrophobic surface: 635.791  Hydrophilic surface: 185.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01238248
ENAMINE-ZINC01103554


MMs01238250
ENAMINE-ZINC01103554


MMs01238249
ENAMINE-ZINC01103554