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PUBCHEM-ZINC03200676

 MMsINC code: MMs03007504
Type: Neutral
Formula: C12H24O3S
SMILES:   S(O)(=O)(=O)CCCCC1CC(CCC1C)C
InChI:   InChI=1/C12H24O3S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h10-12H,3-9H2,1-2H3,(H,13,14,15)/t10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -4.67501  SlogP: 2.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582903  Sterimol/B1: 2.17076  Sterimol/B2: 3.04128  Sterimol/B3: 3.36171
  Sterimol/B4: 7.80216  Sterimol/L: 14.9582 
 
 Surface and Volume Properties
  Accessible surface: 490.833  Positive charged surface: 333.063  Negative charged surface: 157.77  Volume: 247
  Hydrophobic surface: 327.7  Hydrophilic surface: 163.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03007505
PUBCHEM-ZINC03200676