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ASINEX-ZINC01330170

 MMsINC code: MMs00237072
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(CC(=O)NC(C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C14H17N3O2S/c1-9(2)15-12(18)8-20-14-17-16-13(19-14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -6.27596  SlogP: 2.66172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146897  Sterimol/B1: 3.15902  Sterimol/B2: 3.28958  Sterimol/B3: 3.50851
  Sterimol/B4: 3.75601  Sterimol/L: 19.7714 
 
 Surface and Volume Properties
  Accessible surface: 562.644  Positive charged surface: 324.954  Negative charged surface: 237.69  Volume: 275.75
  Hydrophobic surface: 372.143  Hydrophilic surface: 190.501
 
 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.