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CHEMDIV-ZINC00239131

 MMsINC code: MMs00845094
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H13ClN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.49391  SlogP: 4.40422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013201  Sterimol/B1: 2.58685  Sterimol/B2: 2.92349  Sterimol/B3: 2.97869
  Sterimol/B4: 6.94074  Sterimol/L: 17.3442 
 
 Surface and Volume Properties
  Accessible surface: 527.398  Positive charged surface: 272.892  Negative charged surface: 254.505  Volume: 283.75
  Hydrophobic surface: 433.086  Hydrophilic surface: 94.312
 
 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.