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ASINEX-ZINC00422277

 MMsINC code: MMs00134210
Type: Neutral
Formula: C13H15ClN4O2S
SMILES:   Clc1ccc(NCc2nnc(SCC(OC)=O)n2C)cc1
InChI:   InChI=1/C13H15ClN4O2S/c1-18-11(7-15-10-5-3-9(14)4-6-10)16-17-13(18)21-8-12(19)20-2/h3-6,15H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.808 g/mol  logS: -4.03917  SlogP: 2.9713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381428  Sterimol/B1: 2.26208  Sterimol/B2: 2.56329  Sterimol/B3: 4.99122
  Sterimol/B4: 5.36944  Sterimol/L: 20.8061 
 
 Surface and Volume Properties
  Accessible surface: 573.608  Positive charged surface: 340.345  Negative charged surface: 233.262  Volume: 288
  Hydrophobic surface: 435.338  Hydrophilic surface: 138.27
 
 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.