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PUBCHEM-ZINC02037905

 MMsINC code: MMs02862263
Type: Neutral
Formula: C9H12O3S
SMILES:   s1cccc1C1(OC(CO1)CO)C
InChI:   InChI=1/C9H12O3S/c1-9(8-3-2-4-13-8)11-6-7(5-10)12-9/h2-4,7,10H,5-6H2,1H3/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -1.77986  SlogP: 1.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182021  Sterimol/B1: 2.12475  Sterimol/B2: 2.50485  Sterimol/B3: 4.55708
  Sterimol/B4: 5.65541  Sterimol/L: 11.537 
 
 Surface and Volume Properties
  Accessible surface: 393.688  Positive charged surface: 246.36  Negative charged surface: 147.328  Volume: 183.375
  Hydrophobic surface: 308.8  Hydrophilic surface: 84.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.