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CHEMDIV-ZINC06748023

 MMsINC code: MMs01010342
Type: Neutral
Formula: C15H14ClN3OS
SMILES:   Clc1cnc(SCC=C)nc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C15H14ClN3OS/c1-3-8-21-15-17-9-11(16)13(19-15)14(20)18-12-7-5-4-6-10(12)2/h3-7,9H,1,8H2,2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=67.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.816 g/mol  logS: -5.42478  SlogP: 3.96882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263343  Sterimol/B1: 2.09644  Sterimol/B2: 2.14229  Sterimol/B3: 3.86305
  Sterimol/B4: 8.52489  Sterimol/L: 17.5485 
 
 Surface and Volume Properties
  Accessible surface: 561.495  Positive charged surface: 306.879  Negative charged surface: 254.616  Volume: 289.375
  Hydrophobic surface: 417.482  Hydrophilic surface: 144.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.