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ENAMINE-ZINC00351186

 MMsINC code: MMs01228692
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H15ClN2OS/c1-10-2-7-13-14(9-19)17(22-15(13)8-10)20-16(21)11-3-5-12(18)6-4-11/h3-6,10H,2,7-8H2,1H3,(H,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=69.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.00913  SlogP: 4.65022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130235  Sterimol/B1: 2.80664  Sterimol/B2: 2.90491  Sterimol/B3: 3.09096
  Sterimol/B4: 6.79152  Sterimol/L: 18.6184 
 
 Surface and Volume Properties
  Accessible surface: 564.17  Positive charged surface: 294.297  Negative charged surface: 269.873  Volume: 301.875
  Hydrophobic surface: 442.958  Hydrophilic surface: 121.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.