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IBS-ZINC06764576

 MMsINC code: MMs01972008
Type: Neutral
Formula: C13H13NO5S
SMILES:   S1(=O)(=O)N(C)C(C(=O)C)=C(OC(=O)C)c2c1cccc2
InChI:   InChI=1/C13H13NO5S/c1-8(15)12-13(19-9(2)16)10-6-4-5-7-11(10)20(17,18)14(12)3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -2.72047  SlogP: 1.1414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105443  Sterimol/B1: 2.46474  Sterimol/B2: 4.48043  Sterimol/B3: 4.51323
  Sterimol/B4: 6.4595  Sterimol/L: 11.0153 
 
 Surface and Volume Properties
  Accessible surface: 459.676  Positive charged surface: 248.338  Negative charged surface: 211.338  Volume: 247.5
  Hydrophobic surface: 338.036  Hydrophilic surface: 121.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.