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ASINEX-ZINC00306705

 MMsINC code: MMs00115157
Type: Neutral
Formula: C15H14N4O2S2
SMILES:   s1c(-c2nc(sc2)Nc2cc(O)ccc2)c(nc1NC(=O)C)C
InChI:   InChI=1/C15H14N4O2S2/c1-8-13(23-15(16-8)17-9(2)20)12-7-22-14(19-12)18-10-4-3-5-11(21)6-10/h3-7,21H,1-2H3,(H,18,19)(H,16,17,20)

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Potential Energy
Epot(MMFF94)=70.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.435 g/mol  logS: -4.47281  SlogP: 3.98262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116706  Sterimol/B1: 2.34954  Sterimol/B2: 2.55516  Sterimol/B3: 3.13093
  Sterimol/B4: 6.25007  Sterimol/L: 19.27 
 
 Surface and Volume Properties
  Accessible surface: 572.938  Positive charged surface: 328.431  Negative charged surface: 244.507  Volume: 299.625
  Hydrophobic surface: 407.999  Hydrophilic surface: 164.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.