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ASINEX-ZINC00422265

 MMsINC code: MMs00134203
Type: Neutral
Formula: C14H17ClN4O2S
SMILES:   Clc1ccc(NCc2nnc(SCC(OC)=O)n2CC)cc1
InChI:   InChI=1/C14H17ClN4O2S/c1-3-19-12(8-16-11-6-4-10(15)5-7-11)17-18-14(19)22-9-13(20)21-2/h4-7,16H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9833 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: 0.0407681  Sterimol/B1: 2.22364  Sterimol/B2: 2.91401  Sterimol/B3: 3.8907
  Sterimol/B4: 6.77472  Sterimol/L: 20.8032 
 
 Surface and Volume Properties
  Accessible surface: 596.264  Positive charged surface: 344.663  Negative charged surface: 251.601  Volume: 304.375
  Hydrophobic surface: 440.97  Hydrophilic surface: 155.294
 
 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.