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IBS-ZINC02315354

 MMsINC code: MMs01830487
Type: Neutral
Formula: C12H11NO4S
SMILES:   S1\C(=C\c2cccc(OC)c2OC)\C(=O)NC1=O
InChI:   InChI=1/C12H11NO4S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(14)13-12(15)18-9/h3-6H,1-2H3,(H,13,14,15)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.19142  SlogP: 2.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695971  Sterimol/B1: 2.58296  Sterimol/B2: 3.68184  Sterimol/B3: 4.47526
  Sterimol/B4: 5.52397  Sterimol/L: 14.8023 
 
 Surface and Volume Properties
  Accessible surface: 458.081  Positive charged surface: 290.998  Negative charged surface: 167.083  Volume: 228.625
  Hydrophobic surface: 281.617  Hydrophilic surface: 176.464
 
 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.