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ENAMINE-ZINC06122979

 MMsINC code: MMs01658646
Type: Neutral
Formula: C13H19N3O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(S)n(c2cc1)CCCC
InChI:   InChI=1/C13H19N3O2S2/c1-4-5-8-16-12-7-6-10(20(17,18)15(2)3)9-11(12)14-13(16)19/h6-7,9H,4-5,8H2,1-3H3,(H,14,19)

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Potential Energy
Epot(MMFF94)=24.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.446 g/mol  logS: -4.27607  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552768  Sterimol/B1: 2.64041  Sterimol/B2: 3.26476  Sterimol/B3: 3.95066
  Sterimol/B4: 6.96745  Sterimol/L: 16.0513 
 
 Surface and Volume Properties
  Accessible surface: 545.92  Positive charged surface: 350.646  Negative charged surface: 195.274  Volume: 287.5
  Hydrophobic surface: 379.291  Hydrophilic surface: 166.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.