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COMGENEX-ZINC02597370

 MMsINC code: MMs01128882
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(OC)=O)c1nnc(n1-c1ccccc1)C
InChI:   InChI=1/C12H13N3O2S/c1-9-13-14-12(18-8-11(16)17-2)15(9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.72485  SlogP: 1.84082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591907  Sterimol/B1: 2.46372  Sterimol/B2: 3.17602  Sterimol/B3: 3.66724
  Sterimol/B4: 7.62621  Sterimol/L: 14.4047 
 
 Surface and Volume Properties
  Accessible surface: 493.125  Positive charged surface: 301.768  Negative charged surface: 191.357  Volume: 243
  Hydrophobic surface: 376.698  Hydrophilic surface: 116.427
 
 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.