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KEYORGANICS-ZINC03997586

 MMsINC code: MMs02114493
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(=O)(Nc1cc2c(nn(c2)C)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C15H15N3O3S/c1-18-10-11-9-12(3-8-15(11)16-18)17-22(19,20)14-6-4-13(21-2)5-7-14/h3-10,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.27383  SlogP: 2.7419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136402  Sterimol/B1: 2.89608  Sterimol/B2: 3.68949  Sterimol/B3: 4.09043
  Sterimol/B4: 7.74384  Sterimol/L: 14.7333 
 
 Surface and Volume Properties
  Accessible surface: 538.421  Positive charged surface: 340.913  Negative charged surface: 193.32  Volume: 279.75
  Hydrophobic surface: 398.224  Hydrophilic surface: 140.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.