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NIH-ZINC04004364

 MMsINC code: MMs02526735
Type: Neutral
Formula: C16H19N3O2S2
SMILES:   S1C=C(n2cc(nc12)CNS(=O)(=O)c1c(cc(cc1C)C)C)C
InChI:   InChI=1/C16H19N3O2S2/c1-10-5-11(2)15(12(3)6-10)23(20,21)17-7-14-8-19-13(4)9-22-16(19)18-14/h5-6,8-9,17H,7H2,1-4H3

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Potential Energy
Epot(MMFF94)=71.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -3.95852  SlogP: 3.47726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1382  Sterimol/B1: 2.24951  Sterimol/B2: 2.59522  Sterimol/B3: 6.21473
  Sterimol/B4: 6.77181  Sterimol/L: 16.3398 
 
 Surface and Volume Properties
  Accessible surface: 578.274  Positive charged surface: 299.926  Negative charged surface: 278.348  Volume: 315.5
  Hydrophobic surface: 463.522  Hydrophilic surface: 114.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.