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CHEMBRIDGE-ZINC04840203

 MMsINC code: MMs00797634
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(c1oc(cc1)C=O)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c1-2-18-14(11-6-4-3-5-7-11)16-17-15(18)21-13-9-8-12(10-19)20-13/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -6.4062  SlogP: 3.7881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188771  Sterimol/B1: 2.1739  Sterimol/B2: 2.42622  Sterimol/B3: 3.48261
  Sterimol/B4: 7.70656  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 524.758  Positive charged surface: 292.642  Negative charged surface: 232.115  Volume: 273.625
  Hydrophobic surface: 403.449  Hydrophilic surface: 121.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.