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CHEMBRIDGE-ZINC04948299

 MMsINC code: MMs00812708
Type: Neutral
Formula: C9H20O3S
SMILES:   S(=O)(CC(O)COCC)CCCC
InChI:   InChI=1/C9H20O3S/c1-3-5-6-13(11)8-9(10)7-12-4-2/h9-10H,3-8H2,1-2H3/t9-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.322 g/mol  logS: -1.1627  SlogP: 0.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330564  Sterimol/B1: 2.91368  Sterimol/B2: 2.92252  Sterimol/B3: 3.02256
  Sterimol/B4: 3.35189  Sterimol/L: 17.4701 
 
 Surface and Volume Properties
  Accessible surface: 472.594  Positive charged surface: 365.056  Negative charged surface: 107.539  Volume: 211.75
  Hydrophobic surface: 350.564  Hydrophilic surface: 122.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.