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ASINEX-ZINC04967864

 MMsINC code: MMs00416740
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(ccn1)-c1ccccc1)C
InChI:   InChI=1/C16H14N4OS2/c1-11-9-22-16(18-11)20-14(21)10-23-15-17-8-7-13(19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=54.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -6.08725  SlogP: 3.63932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270693  Sterimol/B1: 2.37605  Sterimol/B2: 2.51216  Sterimol/B3: 4.67665
  Sterimol/B4: 4.91074  Sterimol/L: 20.8558 
 
 Surface and Volume Properties
  Accessible surface: 605.717  Positive charged surface: 337.433  Negative charged surface: 262.973  Volume: 306.5
  Hydrophobic surface: 466.285  Hydrophilic surface: 139.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.