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CHEMDIV-ZINC00067969

 MMsINC code: MMs00830429
Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C17H14N2O3S/c1-22-12-8-6-11(7-9-12)15(20)10-23-17-18-14-5-3-2-4-13(14)16(21)19-17/h2-9H,10H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.38892  SlogP: 3.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045244  Sterimol/B1: 2.37455  Sterimol/B2: 2.3765  Sterimol/B3: 2.93715
  Sterimol/B4: 7.42943  Sterimol/L: 16.8328 
 
 Surface and Volume Properties
  Accessible surface: 568.141  Positive charged surface: 329.683  Negative charged surface: 238.457  Volume: 296.625
  Hydrophobic surface: 405.962  Hydrophilic surface: 162.179
 
 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.