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OTAVA-ZINC05214574

 MMsINC code: MMs02589319
Type: Neutral
Formula: C17H11N3O3S
SMILES:   S\1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N/C/1=N/c1ccc(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)=70.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -5.00786  SlogP: 2.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213009  Sterimol/B1: 2.54098  Sterimol/B2: 2.6296  Sterimol/B3: 3.44864
  Sterimol/B4: 7.38645  Sterimol/L: 17.1908 
 
 Surface and Volume Properties
  Accessible surface: 535.96  Positive charged surface: 279.95  Negative charged surface: 256.01  Volume: 291.25
  Hydrophobic surface: 312.327  Hydrophilic surface: 223.633
 
 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.