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NCID-ZINC01560030

 MMsINC code: MMs02222537
Type: Neutral
Formula: C9H18O2S
SMILES:   S1(=O)(=O)CCC(CC1)C(C)(C)C
InChI:   InChI=1/C9H18O2S/c1-9(2,3)8-4-6-12(10,11)7-5-8/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.307 g/mol  logS: -2.51674  SlogP: 1.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253795  Sterimol/B1: 2.00255  Sterimol/B2: 3.80554  Sterimol/B3: 3.83447
  Sterimol/B4: 4.69168  Sterimol/L: 10.8128 
 
 Surface and Volume Properties
  Accessible surface: 366.712  Positive charged surface: 222.627  Negative charged surface: 144.085  Volume: 186.25
  Hydrophobic surface: 242.421  Hydrophilic surface: 124.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.