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PUBCHEM-ZINC04053421

 MMsINC code: MMs03088456
Type: Neutral
Formula: C16H14N2O2S
SMILES:   S(=O)(Nc1ccncc1)c1c2c(ccc1OC)cccc2
InChI:   InChI=1/C16H14N2O2S/c1-20-15-7-6-12-4-2-3-5-14(12)16(15)21(19)18-13-8-10-17-11-9-13/h2-11H,1H3,(H,17,18)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -3.86632  SlogP: 3.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189678  Sterimol/B1: 1.969  Sterimol/B2: 2.56311  Sterimol/B3: 3.51614
  Sterimol/B4: 8.48773  Sterimol/L: 14.7751 
 
 Surface and Volume Properties
  Accessible surface: 506.968  Positive charged surface: 320.09  Negative charged surface: 175.902  Volume: 272.75
  Hydrophobic surface: 446.968  Hydrophilic surface: 60
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.