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IFLAB-ZINC04072599

 MMsINC code: MMs02012911
Type: Neutral
Formula: C16H12Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H12Cl2N2OS/c17-9-5-6-13(18)11(7-9)15(21)20-16-12(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)=71.7759 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: 0.0133993  Sterimol/B1: 2.94504  Sterimol/B2: 2.95801  Sterimol/B3: 5.26232
  Sterimol/B4: 5.3751  Sterimol/L: 16.1438 
 
 Surface and Volume Properties
  Accessible surface: 548.745  Positive charged surface: 264.513  Negative charged surface: 284.232  Volume: 298.75
  Hydrophobic surface: 461.761  Hydrophilic surface: 86.984
 
 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.