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PUBCHEM-ZINC01039019

 MMsINC code: MMs02760475
Type: Neutral
Formula: C27H23N3O4S
SMILES:   S(=O)(=O)(Nc1ccccc1N1C(=O)c2c3c(cccc3c(N(C)C)cc2)C1=O)c1ccc(
cc1)C
InChI:   InChI=1/C27H23N3O4S/c1-17-11-13-18(14-12-17)35(33,34)28-22-9-4-5-10-24(22)30-26(31)20-8-6-7-19-23(29(2)3)16-15-21(25(19)20)27(30)32/h4-16,28H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.564 g/mol  logS: -7.69964  SlogP: 4.81562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116891  Sterimol/B1: 2.13052  Sterimol/B2: 3.68636  Sterimol/B3: 6.26752
  Sterimol/B4: 9.98148  Sterimol/L: 15.8211 
 
 Surface and Volume Properties
  Accessible surface: 710.168  Positive charged surface: 423.828  Negative charged surface: 275.927  Volume: 442
  Hydrophobic surface: 598.638  Hydrophilic surface: 111.53
 
 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.