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ASINEX-ZINC00417826

 MMsINC code: MMs00132140
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(=O)NC)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-14-15-12(17-11)18-7-10(16)13-2/h3-6H,7H2,1-2H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -5.62154  SlogP: 1.88312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00647641  Sterimol/B1: 2.31795  Sterimol/B2: 2.37785  Sterimol/B3: 2.51227
  Sterimol/B4: 6.05233  Sterimol/L: 17.7556 
 
 Surface and Volume Properties
  Accessible surface: 508.149  Positive charged surface: 306.91  Negative charged surface: 201.239  Volume: 240.625
  Hydrophobic surface: 345.86  Hydrophilic surface: 162.289
 
 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.