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ENAMINE-ZINC03499017

 MMsINC code: MMs01475653
Type: Neutral
Formula: C16H14ClN3OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2sccc2)n1CC
InChI:   InChI=1/C16H14ClN3OS2/c1-2-20-15(11-5-7-12(17)8-6-11)18-19-16(20)23-10-13(21)14-4-3-9-22-14/h3-9H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=67.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.893 g/mol  logS: -7.15361  SlogP: 4.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128871  Sterimol/B1: 2.17963  Sterimol/B2: 2.47025  Sterimol/B3: 3.45488
  Sterimol/B4: 7.26266  Sterimol/L: 20.0856 
 
 Surface and Volume Properties
  Accessible surface: 588.064  Positive charged surface: 257.895  Negative charged surface: 330.17  Volume: 316.875
  Hydrophobic surface: 470.163  Hydrophilic surface: 117.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.