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PUBCHEM-ZINC03100463

 MMsINC code: MMs02993632
Type: Neutral
Formula: C13H15NO4S
SMILES:   S1CCC(NC(=O)c2c(OC)cccc2OC)C1=O
InChI:   InChI=1/C13H15NO4S/c1-17-9-4-3-5-10(18-2)11(9)12(15)14-8-6-7-19-13(8)16/h3-5,8H,6-7H2,1-2H3,(H,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -3.36157  SlogP: 1.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663218  Sterimol/B1: 2.35317  Sterimol/B2: 3.12387  Sterimol/B3: 3.78324
  Sterimol/B4: 9.51554  Sterimol/L: 13.2836 
 
 Surface and Volume Properties
  Accessible surface: 503.813  Positive charged surface: 350.304  Negative charged surface: 153.51  Volume: 252.5
  Hydrophobic surface: 378.052  Hydrophilic surface: 125.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.