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SIAL-ZINC04576692

 MMsINC code: MMs03923957
Type: Neutral
Formula: C12H19NO2S2
SMILES:   S(=O)(=O)(N=S(C(C)(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H19NO2S2/c1-10-6-8-11(9-7-10)17(14,15)13-16(5)12(2,3)4/h6-9H,1-5H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=86.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.421 g/mol  logS: -3.95886  SlogP: 3.01902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928111  Sterimol/B1: 3.34709  Sterimol/B2: 3.36438  Sterimol/B3: 3.6315
  Sterimol/B4: 5.42286  Sterimol/L: 14.4489 
 
 Surface and Volume Properties
  Accessible surface: 480.388  Positive charged surface: 259.311  Negative charged surface: 221.077  Volume: 255.625
  Hydrophobic surface: 369.235  Hydrophilic surface: 111.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.