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PUBCHEM-ZINC00689107

 MMsINC code: MMs02727994
Type: Neutral
Formula: C19H12Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N
InChI:   InChI=1/C19H12Cl2N2OS/c1-11-17(12-5-3-2-4-6-12)14(10-22)19(25-11)23-18(24)13-7-8-15(20)16(21)9-13/h2-9H,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=88.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.29 g/mol  logS: -7.87916  SlogP: 6.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289047  Sterimol/B1: 2.32988  Sterimol/B2: 3.04031  Sterimol/B3: 3.71133
  Sterimol/B4: 8.03304  Sterimol/L: 18.6755 
 
 Surface and Volume Properties
  Accessible surface: 604.573  Positive charged surface: 240.862  Negative charged surface: 363.711  Volume: 335.25
  Hydrophobic surface: 513.613  Hydrophilic surface: 90.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.