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OTAVA-ZINC01922473

 MMsINC code: MMs02567451
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1cc(nc1NC(=O)Cn1c(nnc1SC)N)-c1ccccc1
InChI:   InChI=1/C14H14N6OS2/c1-22-14-19-18-12(15)20(14)7-11(21)17-13-16-10(8-23-13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,15,18)(H,16,17,21)

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Potential Energy
Epot(MMFF94)=45.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -5.68613  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653579  Sterimol/B1: 2.47026  Sterimol/B2: 3.53294  Sterimol/B3: 4.39983
  Sterimol/B4: 7.8924  Sterimol/L: 17.8595 
 
 Surface and Volume Properties
  Accessible surface: 579.833  Positive charged surface: 310.642  Negative charged surface: 269.192  Volume: 302.625
  Hydrophobic surface: 372.596  Hydrophilic surface: 207.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.