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PHARMEK-ZINC01892226

 MMsINC code: MMs02623984
Type: Neutral
Formula: C34H24N2O2S2
SMILES:   S(Sc1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1)c1ccc(NC(=O)c2c3c(ccc2)c
ccc3)cc1
InChI:   InChI=1/C34H24N2O2S2/c37-33(31-13-5-9-23-7-1-3-11-29(23)31)35-25-15-19-27(20-16-25)39-40-28-21-17-26(18-22-28)36-34(38)32-14-6-10-24-8-2-4-12-30(24)32/h1-22H,(H,35,37)(H,36,38)

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Potential Energy
Epot(MMFF94)=189.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.71 g/mol  logS: -13.0297  SlogP: 9.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866812  Sterimol/B1: 2.41135  Sterimol/B2: 3.01405  Sterimol/B3: 7.07367
  Sterimol/B4: 10.3881  Sterimol/L: 21.6337 
 
 Surface and Volume Properties
  Accessible surface: 873.899  Positive charged surface: 416.629  Negative charged surface: 436.055  Volume: 520.25
  Hydrophobic surface: 816.335  Hydrophilic surface: 57.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.