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NCID-ZINC01706520

 MMsINC code: MMs02335008
Type: Neutral
Formula: C11H14O3S2
SMILES:   S1CC(OS(=O)(=O)C)c2c(CC1)cccc2
InChI:   InChI=1/C11H14O3S2/c1-16(12,13)14-11-8-15-7-6-9-4-2-3-5-10(9)11/h2-5,11H,6-8H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=66.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.362 g/mol  logS: -2.89992  SlogP: 2.08867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272684  Sterimol/B1: 2.46336  Sterimol/B2: 3.30703  Sterimol/B3: 4.8542
  Sterimol/B4: 6.46402  Sterimol/L: 11.2094 
 
 Surface and Volume Properties
  Accessible surface: 423.556  Positive charged surface: 233.155  Negative charged surface: 190.401  Volume: 223.625
  Hydrophobic surface: 325.54  Hydrophilic surface: 98.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.