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SIAL-ZINC02143257

 MMsINC code: MMs03913859
Type: Ionized
Formula: C14H13O3S-
SMILES:   S(=O)(=O)([O-])c1cc2c(c3CCCCc3cc2)cc1
InChI:   InChI=1/C14H14O3S/c15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-9H,1-4H2,(H,15,16,17)/p-1

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Potential Energy
Epot(MMFF94)=48.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -5.26059  SlogP: 2.62264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357227  Sterimol/B1: 2.4635  Sterimol/B2: 3.0291  Sterimol/B3: 3.13945
  Sterimol/B4: 6.09234  Sterimol/L: 13.6308 
 
 Surface and Volume Properties
  Accessible surface: 447.724  Positive charged surface: 217.345  Negative charged surface: 219.309  Volume: 231.75
  Hydrophobic surface: 332.791  Hydrophilic surface: 114.933
 
 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:


MMs03913858
SIAL-ZINC02143257