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IBS-ZINC00296886

 MMsINC code: MMs01734558
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(=O)(=O)(N1CC(=O)NC(=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H12N2O4S/c17-13-8-16(9-14(18)15-13)21(19,20)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9H2,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -3.88504  SlogP: 0.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17923  Sterimol/B1: 3.4954  Sterimol/B2: 4.34882  Sterimol/B3: 4.49511
  Sterimol/B4: 5.30228  Sterimol/L: 12.946 
 
 Surface and Volume Properties
  Accessible surface: 483.89  Positive charged surface: 233.765  Negative charged surface: 239.054  Volume: 253.5
  Hydrophobic surface: 294.647  Hydrophilic surface: 189.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.