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PUBCHEM-ZINC00996032

 MMsINC code: MMs02752352
Type: Neutral
Formula: C16H11ClF2N2OS
SMILES:   Clc1cc(F)c(F)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H11ClF2N2OS/c17-11-6-13(19)12(18)5-9(11)15(22)21-16-10(7-20)8-3-1-2-4-14(8)23-16/h5-6H,1-4H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=71.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.792 g/mol  logS: -6.08387  SlogP: 4.68242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133442  Sterimol/B1: 2.92413  Sterimol/B2: 2.97834  Sterimol/B3: 4.56018
  Sterimol/B4: 6.05982  Sterimol/L: 16.4222 
 
 Surface and Volume Properties
  Accessible surface: 535.692  Positive charged surface: 264.929  Negative charged surface: 270.763  Volume: 288.375
  Hydrophobic surface: 448.587  Hydrophilic surface: 87.105
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.