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PUBCHEM-ZINC03156063

 MMsINC code: MMs03002475
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccc(cc2)C(OC)=O)C(=O)N1
InChI:   InChI=1/C13H10N2O4S/c1-19-12(18)8-4-2-7(3-5-8)6-9-10(16)14-13(20)15-11(9)17/h2-6H,1H3,(H2,14,15,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.44611  SlogP: 0.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337159  Sterimol/B1: 2.69448  Sterimol/B2: 3.15233  Sterimol/B3: 3.71724
  Sterimol/B4: 5.62729  Sterimol/L: 15.9037 
 
 Surface and Volume Properties
  Accessible surface: 493.029  Positive charged surface: 273.664  Negative charged surface: 219.365  Volume: 247
  Hydrophobic surface: 247.578  Hydrophilic surface: 245.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.