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IFLAB-ZINC02710376

 MMsINC code: MMs01998155
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C)C)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C16H16N4O3S2/c1-10(2)20-25(22,23)12-5-6-13-14(8-12)24-16(18-13)19-15(21)11-4-3-7-17-9-11/h3-10,20H,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=42.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -3.87598  SlogP: 2.6303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421796  Sterimol/B1: 2.5628  Sterimol/B2: 3.01506  Sterimol/B3: 4.7558
  Sterimol/B4: 6.15847  Sterimol/L: 19.2022 
 
 Surface and Volume Properties
  Accessible surface: 594.537  Positive charged surface: 337.824  Negative charged surface: 256.713  Volume: 321.875
  Hydrophobic surface: 394.089  Hydrophilic surface: 200.448
 
 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.