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CHEMBRIDGE-ZINC04658789

 MMsINC code: MMs00775064
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S\1\C(=C/c2cc(ccc2)C(O)=O)\C(=O)N/C/1=N\c1ccccc1
InChI:   InChI=1/C17H12N2O3S/c20-15-14(10-11-5-4-6-12(9-11)16(21)22)23-17(19-15)18-13-7-2-1-3-8-13/h1-10H,(H,21,22)(H,18,19,20)/b14-10+

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Potential Energy
Epot(MMFF94)=61.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -4.97869  SlogP: 3.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573112  Sterimol/B1: 3.24661  Sterimol/B2: 4.05579  Sterimol/B3: 4.13385
  Sterimol/B4: 6.43783  Sterimol/L: 15.6486 
 
 Surface and Volume Properties
  Accessible surface: 547.376  Positive charged surface: 275.037  Negative charged surface: 272.339  Volume: 288.25
  Hydrophobic surface: 349.962  Hydrophilic surface: 197.414
 
 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


MMs00775065
CHEMBRIDGE-ZINC04658789