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IFLAB-ZINC01917491

 MMsINC code: MMs01988168
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCCC)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C16H16N4O3S2/c1-2-8-18-25(22,23)11-6-7-12-14(10-11)24-16(19-12)20-15(21)13-5-3-4-9-17-13/h3-7,9-10,18H,2,8H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=37.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -3.90346  SlogP: 2.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392799  Sterimol/B1: 1.969  Sterimol/B2: 2.60817  Sterimol/B3: 4.81745
  Sterimol/B4: 7.7638  Sterimol/L: 19.1877 
 
 Surface and Volume Properties
  Accessible surface: 625.858  Positive charged surface: 360.135  Negative charged surface: 265.723  Volume: 323.75
  Hydrophobic surface: 429.703  Hydrophilic surface: 196.155
 
 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.