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CHEMBRIDGE-ZINC00137644

 MMsINC code: MMs00590865
Type: Neutral
Formula: C17H11N3O3S
SMILES:   S1\C(=C/2\c3c(NC\2=O)cccc3)\C(=O)N=C1Nc1ccc(O)cc1
InChI:   InChI=1/C17H11N3O3S/c21-10-7-5-9(6-8-10)18-17-20-16(23)14(24-17)13-11-3-1-2-4-12(11)19-15(13)22/h1-8,21H,(H,19,22)(H,18,20,23)/b14-13+

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Potential Energy
Epot(MMFF94)=80.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -5.00786  SlogP: 2.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00764432  Sterimol/B1: 2.2934  Sterimol/B2: 2.55161  Sterimol/B3: 2.8417
  Sterimol/B4: 6.95064  Sterimol/L: 17.7891 
 
 Surface and Volume Properties
  Accessible surface: 542.923  Positive charged surface: 293.077  Negative charged surface: 249.846  Volume: 289.5
  Hydrophobic surface: 317.86  Hydrophilic surface: 225.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.