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ASINEX-ZINC01317935

MMsINC code: MMs00234442

Type: Neutral
Formula: C16H12N2O4S
SMILES:   S1C(Nc2cc(ccc2)C(O)=O)C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C16H12N2O4S/c19-14-13(17-11-6-4-5-10(9-11)15(20)21)23-16(22)18(14)12-7-2-1-3-8-12/h1-9,13,17H,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.5059  SlogP: 3.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544608  Sterimol/B1: 2.75497  Sterimol/B2: 3.72996  Sterimol/B3: 5.11004
  Sterimol/B4: 5.28011  Sterimol/L: 17.2302 
 
 Surface and Volume Properties
  Accessible surface: 545.191  Positive charged surface: 258.75  Negative charged surface: 286.441  Volume: 282.75
  Hydrophobic surface: 317.75  Hydrophilic surface: 227.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00234443
ASINEX-ZINC01317935