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ASINEX-ZINC04241409

 MMsINC code: MMs00321338
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1C(=O)NCCNc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C17H18N4OS2/c22-16(13-6-3-9-23-13)19-8-7-18-15-14-11-4-1-2-5-12(11)24-17(14)21-10-20-15/h3,6,9-10H,1-2,4-5,7-8H2,(H,19,22)(H,18,20,21)

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Potential Energy
Epot(MMFF94)=51.0267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -5.49634  SlogP: 3.47344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132245  Sterimol/B1: 2.94171  Sterimol/B2: 2.94639  Sterimol/B3: 3.88808
  Sterimol/B4: 7.36372  Sterimol/L: 18.2629 
 
 Surface and Volume Properties
  Accessible surface: 603.718  Positive charged surface: 366.745  Negative charged surface: 231.838  Volume: 324.125
  Hydrophobic surface: 475.452  Hydrophilic surface: 128.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.