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ASINEX-ZINC01346670

 MMsINC code: MMs00241960
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(OCC)=O)cc1
InChI:   InChI=1/C15H13ClN4O2S/c1-2-22-13(21)8-23-15-12-7-19-20(14(12)17-9-18-15)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -5.85516  SlogP: 3.1241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108384  Sterimol/B1: 2.48185  Sterimol/B2: 2.78654  Sterimol/B3: 3.77357
  Sterimol/B4: 5.03905  Sterimol/L: 21.2209 
 
 Surface and Volume Properties
  Accessible surface: 588.207  Positive charged surface: 344.292  Negative charged surface: 238.901  Volume: 301.75
  Hydrophobic surface: 430.121  Hydrophilic surface: 158.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.