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IBS-ZINC00352158

 MMsINC code: MMs01735183
Type: Tautomer
Formula: C16H15N5S2
SMILES:   s1cccc1-c1nnc(SCc2[nH]c3c(n2)cccc3)n1CC
InChI:   InChI=1/C16H15N5S2/c1-2-21-15(13-8-5-9-22-13)19-20-16(21)23-10-14-17-11-6-3-4-7-12(11)18-14/h3-9H,2,10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=44.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.463 g/mol  logS: -6.15537  SlogP: 4.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375425  Sterimol/B1: 2.4597  Sterimol/B2: 3.34417  Sterimol/B3: 4.07707
  Sterimol/B4: 6.57682  Sterimol/L: 19.2513 
 
 Surface and Volume Properties
  Accessible surface: 582.869  Positive charged surface: 320.055  Negative charged surface: 262.814  Volume: 309.75
  Hydrophobic surface: 445.277  Hydrophilic surface: 137.592
 
 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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Parent related molecule:


MMs01735182
IBS-ZINC00352158