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NCID-ZINC01708497

 MMsINC code: MMs02336314
Type: Ionized
Formula: C10H17O3S-
SMILES:   S(=O)(=O)([O-])CC12CCC(CC1)C2(C)C
InChI:   InChI=1/C10H18O3S/c1-9(2)8-3-5-10(9,6-4-8)7-14(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)/p-1/t8-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.309 g/mol  logS: -2.98715  SlogP: 1.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.536161  Sterimol/B1: 2.3899  Sterimol/B2: 2.44403  Sterimol/B3: 4.91046
  Sterimol/B4: 5.52764  Sterimol/L: 10.2923 
 
 Surface and Volume Properties
  Accessible surface: 375.661  Positive charged surface: 220.704  Negative charged surface: 154.957  Volume: 199.5
  Hydrophobic surface: 246.701  Hydrophilic surface: 128.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02336313
NCID-ZINC01708497