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ENAMINE-ZINC03456156

 MMsINC code: MMs01454098
Type: Neutral
Formula: C27H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2c3OC(=C(C)C(=O)c3ccc2)c2cccc
c2)cc1
InChI:   InChI=1/C27H24N2O5S/c1-18-24(30)22-10-7-11-23(26(22)34-25(18)19-8-3-2-4-9-19)27(31)28-20-12-14-21(15-13-20)35(32,33)29-16-5-6-17-29/h2-4,7-15H,5-6,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.564 g/mol  logS: -7.00137  SlogP: 4.7297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381367  Sterimol/B1: 3.54017  Sterimol/B2: 4.92401  Sterimol/B3: 6.68913
  Sterimol/B4: 7.39944  Sterimol/L: 19.8913 
 
 Surface and Volume Properties
  Accessible surface: 761.966  Positive charged surface: 448.062  Negative charged surface: 313.904  Volume: 443.625
  Hydrophobic surface: 640.3  Hydrophilic surface: 121.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.