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CHEMDIV-ZINC04912721

 MMsINC code: MMs00965439
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)Nc3cccnc3)C)ccc2nc1C
InChI:   InChI=1/C16H16N4O3S2/c1-11-18-14-6-5-13(8-15(14)24-11)25(22,23)20(2)10-16(21)19-12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=78.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -2.71413  SlogP: 2.25892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152349  Sterimol/B1: 3.37113  Sterimol/B2: 4.36146  Sterimol/B3: 5.08207
  Sterimol/B4: 7.94534  Sterimol/L: 13.9132 
 
 Surface and Volume Properties
  Accessible surface: 587.106  Positive charged surface: 373.672  Negative charged surface: 213.434  Volume: 323.5
  Hydrophobic surface: 460.781  Hydrophilic surface: 126.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.