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IFLAB-ZINC04338901

 MMsINC code: MMs02043570
Type: Neutral
Formula: C15H16N4O2S2
SMILES:   s1cccc1S(=O)(=O)NC(NCCc1c2c([nH]c1)cccc2)=N
InChI:   InChI=1/C15H16N4O2S2/c16-15(19-23(20,21)14-6-3-9-22-14)17-8-7-11-10-18-13-5-2-1-4-12(11)13/h1-6,9-10,18H,7-8H2,(H3,16,17,19)

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Potential Energy
Epot(MMFF94)=-8.59216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.451 g/mol  logS: -3.93632  SlogP: 2.27474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728917  Sterimol/B1: 2.74574  Sterimol/B2: 3.1576  Sterimol/B3: 4.87204
  Sterimol/B4: 6.0006  Sterimol/L: 16.8757 
 
 Surface and Volume Properties
  Accessible surface: 583.573  Positive charged surface: 297.771  Negative charged surface: 281.082  Volume: 302.75
  Hydrophobic surface: 402.134  Hydrophilic surface: 181.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.