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PUBCHEM-ZINC03200676

 MMsINC code: MMs03007505
Type: Ionized
Formula: C12H23O3S-
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)/p-1/t10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.379 g/mol  logS: -4.74653  SlogP: 2.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621868  Sterimol/B1: 2.22246  Sterimol/B2: 2.99977  Sterimol/B3: 3.3279
  Sterimol/B4: 7.81004  Sterimol/L: 14.5995 
 
 Surface and Volume Properties
  Accessible surface: 487.427  Positive charged surface: 319.116  Negative charged surface: 168.312  Volume: 245.5
  Hydrophobic surface: 335.049  Hydrophilic surface: 152.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03007504
PUBCHEM-ZINC03200676