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IBS-ZINC05219249

 MMsINC code: MMs01932578
Type: Neutral
Formula: C13H12N2O4S
SMILES:   s1cccc1\C=C\C(=O)C=1C(=O)N(C)C(=O)N(C)C=1O
InChI:   InChI=1/C13H12N2O4S/c1-14-11(17)10(12(18)15(2)13(14)19)9(16)6-5-8-4-3-7-20-8/h3-7,17H,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -2.58569  SlogP: 1.6238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00825595  Sterimol/B1: 2.52649  Sterimol/B2: 2.59275  Sterimol/B3: 3.04926
  Sterimol/B4: 6.26929  Sterimol/L: 15.5802 
 
 Surface and Volume Properties
  Accessible surface: 488.398  Positive charged surface: 297.95  Negative charged surface: 190.448  Volume: 251.875
  Hydrophobic surface: 373.97  Hydrophilic surface: 114.428
 
 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.