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CHEMBRIDGE-ZINC00648902

 MMsINC code: MMs00637890
Type: Neutral
Formula: C20H16Cl2N2O2S2
SMILES:   Clc1cc(Cl)ccc1-c1csc(NC(=O)c2c3CCCCc3sc2)c1C(=O)N
InChI:   InChI=1/C20H16Cl2N2O2S2/c21-10-5-6-11(15(22)7-10)13-8-28-20(17(13)18(23)25)24-19(26)14-9-27-16-4-2-1-3-12(14)16/h5-9H,1-4H2,(H2,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=80.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.398 g/mol  logS: -8.20952  SlogP: 6.01334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322109  Sterimol/B1: 2.36687  Sterimol/B2: 3.4009  Sterimol/B3: 5.2147
  Sterimol/B4: 5.91385  Sterimol/L: 20.3408 
 
 Surface and Volume Properties
  Accessible surface: 655.697  Positive charged surface: 301.312  Negative charged surface: 354.385  Volume: 372.5
  Hydrophobic surface: 554.99  Hydrophilic surface: 100.707
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.