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IBS-ZINC00352149

 MMsINC code: MMs01735176
Type: Tautomer
Formula: C15H13N5S2
SMILES:   s1cccc1-c1nnc(SCc2[nH]c3c(n2)cccc3)n1C
InChI:   InChI=1/C15H13N5S2/c1-20-14(12-7-4-8-21-12)18-19-15(20)22-9-13-16-10-5-2-3-6-11(10)17-13/h2-8H,9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=44.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.436 g/mol  logS: -5.82816  SlogP: 4.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353272  Sterimol/B1: 1.97418  Sterimol/B2: 3.82984  Sterimol/B3: 4.03578
  Sterimol/B4: 5.61652  Sterimol/L: 19.2576 
 
 Surface and Volume Properties
  Accessible surface: 565.403  Positive charged surface: 308.73  Negative charged surface: 256.673  Volume: 290.75
  Hydrophobic surface: 442.307  Hydrophilic surface: 123.096
 
 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:


MMs01735175
IBS-ZINC00352149