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IFLAB-ZINC04248728

 MMsINC code: MMs02029390
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1Cc1ccccc1)C
InChI:   InChI=1/C16H16N4OS2/c1-12-10-22-15(18-12)19-14(21)11-23-16-17-7-8-20(16)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=57.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.05534  SlogP: 3.69352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345034  Sterimol/B1: 2.56691  Sterimol/B2: 4.1565  Sterimol/B3: 4.98003
  Sterimol/B4: 5.92883  Sterimol/L: 18.1401 
 
 Surface and Volume Properties
  Accessible surface: 601.79  Positive charged surface: 366.86  Negative charged surface: 234.93  Volume: 313
  Hydrophobic surface: 468.631  Hydrophilic surface: 133.159
 
 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.