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OTAVA-ZINC05555501

 MMsINC code: MMs02602168
Type: Neutral
Formula: C17H10N2O5S
SMILES:   S(ON=C1C=CC(=O)C=C1)(=O)(=O)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H10N2O5S/c20-11-6-4-10(5-7-11)19-24-25(22,23)15-9-8-14-16-12(15)2-1-3-13(16)17(21)18-14/h1-9H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.342 g/mol  logS: -5.89059  SlogP: 2.1619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486042  Sterimol/B1: 2.77748  Sterimol/B2: 3.74962  Sterimol/B3: 3.92383
  Sterimol/B4: 6.8092  Sterimol/L: 16.5141 
 
 Surface and Volume Properties
  Accessible surface: 544.715  Positive charged surface: 235.338  Negative charged surface: 298.557  Volume: 286
  Hydrophobic surface: 336.929  Hydrophilic surface: 207.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.