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ASINEX-ZINC00042264

 MMsINC code: MMs00063001
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H13ClN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=73.9127 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: 0.0134552  Sterimol/B1: 2.91876  Sterimol/B2: 2.9836  Sterimol/B3: 4.27681
  Sterimol/B4: 6.32323  Sterimol/L: 16.1457 
 
 Surface and Volume Properties
  Accessible surface: 527.574  Positive charged surface: 281.215  Negative charged surface: 246.359  Volume: 283.5
  Hydrophobic surface: 438.829  Hydrophilic surface: 88.745
 
 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.