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IFLAB-ZINC04335107

 MMsINC code: MMs02042749
Type: Neutral
Formula: C17H19N7S2
SMILES:   S(C\C=C\c1ccccc1)c1nnc(n1C)CSc1nc(N)cc(n1)N
InChI:   InChI=1/C17H19N7S2/c1-24-15(11-26-16-20-13(18)10-14(19)21-16)22-23-17(24)25-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9,11H2,1H3,(H4,18,19,20,21)/b8-5+

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Potential Energy
Epot(MMFF94)=13.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.52 g/mol  logS: -5.96425  SlogP: 3.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212038  Sterimol/B1: 2.07246  Sterimol/B2: 4.10572  Sterimol/B3: 4.56454
  Sterimol/B4: 5.28736  Sterimol/L: 23.0408 
 
 Surface and Volume Properties
  Accessible surface: 679.3  Positive charged surface: 418.514  Negative charged surface: 260.786  Volume: 353
  Hydrophobic surface: 371.891  Hydrophilic surface: 307.409
 
 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.