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PUBCHEM-ZINC06093844

 MMsINC code: MMs03540015
Type: Ionized
Formula: C10H11O3S-
SMILES:   S(=O)(=O)([O-])c1c2CCCCc2ccc1
InChI:   InChI=1/C10H12O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=34.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -3.06926  SlogP: 1.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902025  Sterimol/B1: 2.48002  Sterimol/B2: 3.02729  Sterimol/B3: 3.04853
  Sterimol/B4: 6.47969  Sterimol/L: 10.9805 
 
 Surface and Volume Properties
  Accessible surface: 373.404  Positive charged surface: 191.166  Negative charged surface: 182.239  Volume: 182.75
  Hydrophobic surface: 270.791  Hydrophilic surface: 102.613
 
 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:


MMs03540014
PUBCHEM-ZINC06093844