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NCID-ZINC01612289

 MMsINC code: MMs02262695
Type: Neutral
Formula: C14H17NO3S2
SMILES:   S1CCC2=C(OS(=O)(=O)CC2N(C)C)c2c1cccc2
InChI:   InChI=1/C14H17NO3S2/c1-15(2)12-9-20(16,17)18-14-10(12)7-8-19-13-6-4-3-5-11(13)14/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.426 g/mol  logS: -3.28224  SlogP: 2.1837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172048  Sterimol/B1: 2.21512  Sterimol/B2: 4.56247  Sterimol/B3: 5.78385
  Sterimol/B4: 6.23071  Sterimol/L: 13.2073 
 
 Surface and Volume Properties
  Accessible surface: 476.638  Positive charged surface: 299.4  Negative charged surface: 177.237  Volume: 270.5
  Hydrophobic surface: 363.823  Hydrophilic surface: 112.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02262696
NCID-ZINC01612289