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IFLAB-ZINC04248776

 MMsINC code: MMs02029438
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1Cc1ccc(cc1)C)C
InChI:   InChI=1/C17H18N4OS2/c1-12-3-5-14(6-4-12)9-21-8-7-18-17(21)24-11-15(22)20-16-19-13(2)10-23-16/h3-8,10H,9,11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=60.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -5.52926  SlogP: 4.00194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404648  Sterimol/B1: 2.09374  Sterimol/B2: 2.33774  Sterimol/B3: 4.71662
  Sterimol/B4: 9.52895  Sterimol/L: 18.3661 
 
 Surface and Volume Properties
  Accessible surface: 629.11  Positive charged surface: 389.988  Negative charged surface: 239.122  Volume: 333.25
  Hydrophobic surface: 499.582  Hydrophilic surface: 129.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.