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CHEMSTAR-ZINC00675860

 MMsINC code: MMs01076198
Type: Neutral
Formula: C16H12Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H12Cl2N2OS/c17-12-6-5-9(7-13(12)18)15(21)20-16-11(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=67.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.257 g/mol  logS: -6.2282  SlogP: 5.05762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131478  Sterimol/B1: 2.52238  Sterimol/B2: 2.92399  Sterimol/B3: 2.97905
  Sterimol/B4: 6.9817  Sterimol/L: 17.3562 
 
 Surface and Volume Properties
  Accessible surface: 547.213  Positive charged surface: 257.469  Negative charged surface: 289.744  Volume: 299.625
  Hydrophobic surface: 452.902  Hydrophilic surface: 94.311
 
 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.