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CHEMDIV-ZINC00295195

 MMsINC code: MMs00849214
Type: Neutral
Formula: C12H15NO4S
SMILES:   S1CC(NC1c1ccc(OC)cc1OC)C(O)=O
InChI:   InChI=1/C12H15NO4S/c1-16-7-3-4-8(10(5-7)17-2)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.24343  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467421  Sterimol/B1: 1.98853  Sterimol/B2: 2.97399  Sterimol/B3: 3.49647
  Sterimol/B4: 7.96631  Sterimol/L: 14.8469 
 
 Surface and Volume Properties
  Accessible surface: 482.63  Positive charged surface: 348.103  Negative charged surface: 134.527  Volume: 242
  Hydrophobic surface: 335.549  Hydrophilic surface: 147.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00849215
CHEMDIV-ZINC00295195