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PUBCHEM-ZINC06581731

 MMsINC code: MMs03807755
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1)c1ccccc1
InChI:   InChI=1/C13H14N2O4S/c16-6-7-19-9-15-12(8-11(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -3.12316  SlogP: 1.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178893  Sterimol/B1: 3.12073  Sterimol/B2: 3.75682  Sterimol/B3: 4.68038
  Sterimol/B4: 6.9739  Sterimol/L: 13.1409 
 
 Surface and Volume Properties
  Accessible surface: 495.469  Positive charged surface: 296.101  Negative charged surface: 199.368  Volume: 257.75
  Hydrophobic surface: 294.538  Hydrophilic surface: 200.931
 
 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.