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ENAMINE-ZINC06649172

 MMsINC code: MMs01690502
Type: Neutral
Formula: C15H12Cl2N2OS
SMILES:   Clc1ccc(Cl)nc1C(=O)NC1CCSc2c1cccc2
InChI:   InChI=1/C15H12Cl2N2OS/c16-10-5-6-13(17)19-14(10)15(20)18-11-7-8-21-12-4-2-1-3-9(11)12/h1-6,11H,7-8H2,(H,18,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.246 g/mol  logS: -5.34554  SlogP: 4.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10634  Sterimol/B1: 2.48772  Sterimol/B2: 4.71824  Sterimol/B3: 4.82091
  Sterimol/B4: 7.51214  Sterimol/L: 14.016 
 
 Surface and Volume Properties
  Accessible surface: 529.921  Positive charged surface: 236.283  Negative charged surface: 293.638  Volume: 285
  Hydrophobic surface: 443.939  Hydrophilic surface: 85.982
 
 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.