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NIH-ZINC04079048

 MMsINC code: MMs02530458
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1cc(nc1-c1cccnc1)CNS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H16N4O3S2/c1-12(22)20-14-4-6-16(7-5-14)26(23,24)19-10-15-11-25-17(21-15)13-3-2-8-18-9-13/h2-9,11,19H,10H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=55.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -3.65028  SlogP: 2.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359255  Sterimol/B1: 3.55824  Sterimol/B2: 3.62245  Sterimol/B3: 4.04295
  Sterimol/B4: 5.64587  Sterimol/L: 21.273 
 
 Surface and Volume Properties
  Accessible surface: 637.35  Positive charged surface: 360.573  Negative charged surface: 276.777  Volume: 334.75
  Hydrophobic surface: 467.747  Hydrophilic surface: 169.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.