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NCID-ZINC01600680

 MMsINC code: MMs02253762
Type: Ionized
Formula: C12H23O4S-
SMILES:   S(=O)(=O)(CCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C12H24O4S/c1-17(15,16)11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.40075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.378 g/mol  logS: -3.02133  SlogP: 1.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207509  Sterimol/B1: 2.92386  Sterimol/B2: 3.07079  Sterimol/B3: 3.07483
  Sterimol/B4: 3.7238  Sterimol/L: 20.7452 
 
 Surface and Volume Properties
  Accessible surface: 554.765  Positive charged surface: 363.368  Negative charged surface: 191.398  Volume: 260.125
  Hydrophobic surface: 388.07  Hydrophilic surface: 166.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02253761
NCID-ZINC01600680