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ASINEX-ZINC04503379

 MMsINC code: MMs00344823
Type: Neutral
Formula: C15H15N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nncn1C)-c1ccc(cc1)C
InChI:   InChI=1/C15H15N5OS2/c1-10-3-5-11(6-4-10)12-7-22-14(17-12)18-13(21)8-23-15-19-16-9-20(15)2/h3-7,9H,8H2,1-2H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=57.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.451 g/mol  logS: -5.83743  SlogP: 3.33702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00381911  Sterimol/B1: 2.37383  Sterimol/B2: 2.51205  Sterimol/B3: 3.22383
  Sterimol/B4: 5.34713  Sterimol/L: 20.7092 
 
 Surface and Volume Properties
  Accessible surface: 605.132  Positive charged surface: 358.453  Negative charged surface: 246.678  Volume: 309.5
  Hydrophobic surface: 456.02  Hydrophilic surface: 149.112
 
 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.