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PUBCHEM-ZINC00514064

 MMsINC code: MMs02697535
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc(ccc1C(=O)Nc1sc2c(CCCC2)c1C#N)C
InChI:   InChI=1/C17H15ClN2OS/c1-10-6-7-12(14(18)8-10)16(21)20-17-13(9-19)11-4-2-3-5-15(11)22-17/h6-8H,2-5H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=76.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -5.96783  SlogP: 4.71264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122571  Sterimol/B1: 2.93764  Sterimol/B2: 2.96515  Sterimol/B3: 5.17057
  Sterimol/B4: 5.51161  Sterimol/L: 17.0954 
 
 Surface and Volume Properties
  Accessible surface: 552.482  Positive charged surface: 306.643  Negative charged surface: 245.839  Volume: 301.25
  Hydrophobic surface: 463.248  Hydrophilic surface: 89.234
 
 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.