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OAKWOOD-ZINC04245317

 MMsINC code: MMs02549817
Type: Neutral
Formula: C15H12N2O2S
SMILES:   s1cc(nc1-c1cc(N)ccc1)-c1cc(O)c(O)cc1
InChI:   InChI=1/C15H12N2O2S/c16-11-3-1-2-10(6-11)15-17-12(8-20-15)9-4-5-13(18)14(19)7-9/h1-8,18-19H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -4.33233  SlogP: 3.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212829  Sterimol/B1: 2.17266  Sterimol/B2: 2.32839  Sterimol/B3: 2.56469
  Sterimol/B4: 6.75065  Sterimol/L: 16.3354 
 
 Surface and Volume Properties
  Accessible surface: 502.065  Positive charged surface: 270.894  Negative charged surface: 231.171  Volume: 260.125
  Hydrophobic surface: 333.827  Hydrophilic surface: 168.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.