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ASINEX-ZINC00422106

 MMsINC code: MMs00134104
Type: Neutral
Formula: C14H17ClN4O2S
SMILES:   Clc1cc(NCc2nnc(SCC(OCC)=O)n2C)ccc1
InChI:   InChI=1/C14H17ClN4O2S/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-16-11-6-4-5-10(15)7-11/h4-7,16H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.835 g/mol  logS: -4.36638  SlogP: 3.3614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334956  Sterimol/B1: 2.97818  Sterimol/B2: 3.03979  Sterimol/B3: 4.08791
  Sterimol/B4: 5.21701  Sterimol/L: 20.9108 
 
 Surface and Volume Properties
  Accessible surface: 616.167  Positive charged surface: 360.308  Negative charged surface: 255.859  Volume: 305.125
  Hydrophobic surface: 453.061  Hydrophilic surface: 163.106
 
 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.