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NCID-ZINC01762027

 MMsINC code: MMs02367907
Type: Neutral
Formula: C9H16O2S
SMILES:   S1(=O)(=O)CC2C(CCCC2)CC1
InChI:   InChI=1/C9H16O2S/c10-12(11)6-5-8-3-1-2-4-9(8)7-12/h8-9H,1-7H2/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.291 g/mol  logS: -2.10125  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170253  Sterimol/B1: 2.56935  Sterimol/B2: 3.29158  Sterimol/B3: 3.85568
  Sterimol/B4: 4.75879  Sterimol/L: 10.5218 
 
 Surface and Volume Properties
  Accessible surface: 356.39  Positive charged surface: 239.783  Negative charged surface: 116.607  Volume: 177.625
  Hydrophobic surface: 284.058  Hydrophilic surface: 72.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.