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ASINEX-ZINC06679713

 MMsINC code: MMs00443715
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C#N
InChI:   InChI=1/C17H17N3O3S2/c1-12-16(25(22,23)20-8-4-5-9-20)10-15(24-12)17(21)19-14-7-3-2-6-13(14)11-18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=69.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.2918  SlogP: 2.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505152  Sterimol/B1: 2.85928  Sterimol/B2: 3.59205  Sterimol/B3: 4.36584
  Sterimol/B4: 6.8547  Sterimol/L: 17.7015 
 
 Surface and Volume Properties
  Accessible surface: 592.964  Positive charged surface: 315.198  Negative charged surface: 277.766  Volume: 329.375
  Hydrophobic surface: 429.849  Hydrophilic surface: 163.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.