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PUBCHEM-ZINC04797156

 MMsINC code: MMs03172833
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4027 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: 0.0835361  Sterimol/B1: 2.26154  Sterimol/B2: 2.3135  Sterimol/B3: 4.28558
  Sterimol/B4: 6.95643  Sterimol/L: 14.599 
 
 Surface and Volume Properties
  Accessible surface: 482.059  Positive charged surface: 309.686  Negative charged surface: 172.373  Volume: 245.75
  Hydrophobic surface: 329.361  Hydrophilic surface: 152.698
 
 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:


MMs03172832
PUBCHEM-ZINC04797156