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PUBCHEM-ZINC06415534

 MMsINC code: MMs03716575
Type: Neutral
Formula: C14H19N3O2S
SMILES:   S(=O)(=O)(Nc1n[nH]c(c1)C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C14H19N3O2S/c1-14(2,3)12-9-13(16-15-12)17-20(18,19)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=25.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -2.65676  SlogP: 2.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525303  Sterimol/B1: 2.27446  Sterimol/B2: 3.96945  Sterimol/B3: 4.57982
  Sterimol/B4: 5.37949  Sterimol/L: 16.4198 
 
 Surface and Volume Properties
  Accessible surface: 533.511  Positive charged surface: 319.568  Negative charged surface: 213.943  Volume: 277.125
  Hydrophobic surface: 359.471  Hydrophilic surface: 174.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.