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KEYORGANICS-ZINC00170202

 MMsINC code: MMs02093353
Type: Neutral
Formula: C10H12O4S
SMILES:   s1ccc(OC(C(=O)C)C)c1C(OC)=O
InChI:   InChI=1/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.28958  SlogP: 1.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869245  Sterimol/B1: 2.1247  Sterimol/B2: 4.30779  Sterimol/B3: 4.59617
  Sterimol/B4: 5.42019  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 438.727  Positive charged surface: 256.495  Negative charged surface: 182.233  Volume: 205
  Hydrophobic surface: 343.117  Hydrophilic surface: 95.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.