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SIAL-ZINC04576693

 MMsINC code: MMs03923958
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-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5906 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: 0.0927386  Sterimol/B1: 3.34658  Sterimol/B2: 3.3647  Sterimol/B3: 3.63253
  Sterimol/B4: 5.42305  Sterimol/L: 14.4495 
 
 Surface and Volume Properties
  Accessible surface: 478.428  Positive charged surface: 259.467  Negative charged surface: 218.961  Volume: 255.75
  Hydrophobic surface: 369.395  Hydrophilic surface: 109.033
 
 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.