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ASINEX-ZINC00784936

 MMsINC code: MMs00163427
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1cc(C)c(NC(=O)CSC=2NC(=O)C(CC=C)=C(N=2)C)cc1
InChI:   InChI=1/C17H18ClN3O2S/c1-4-5-13-11(3)19-17(21-16(13)23)24-9-15(22)20-14-7-6-12(18)8-10(14)2/h4,6-8H,1,5,9H2,2-3H3,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=46.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -5.92643  SlogP: 3.65602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235819  Sterimol/B1: 2.07146  Sterimol/B2: 2.45648  Sterimol/B3: 3.90957
  Sterimol/B4: 6.50261  Sterimol/L: 20.4322 
 
 Surface and Volume Properties
  Accessible surface: 621.034  Positive charged surface: 333.939  Negative charged surface: 287.095  Volume: 330.125
  Hydrophobic surface: 432.419  Hydrophilic surface: 188.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.