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ASINEX-ZINC01365737

 MMsINC code: MMs00248704
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c(C)c(nc1NC(=O)c1cccnc1)-c1cc2CCN(c2cc1)C(=O)CCC
InChI:   InChI=1/C22H22N4O2S/c1-3-5-19(27)26-11-9-15-12-16(7-8-18(15)26)20-14(2)29-22(24-20)25-21(28)17-6-4-10-23-13-17/h4,6-8,10,12-13H,3,5,9,11H2,1-2H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=113.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -5.28099  SlogP: 4.45499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254708  Sterimol/B1: 2.36425  Sterimol/B2: 2.90437  Sterimol/B3: 4.69093
  Sterimol/B4: 7.48505  Sterimol/L: 21.2763 
 
 Surface and Volume Properties
  Accessible surface: 683.69  Positive charged surface: 452.744  Negative charged surface: 230.946  Volume: 382.5
  Hydrophobic surface: 548.774  Hydrophilic surface: 134.916
 
 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.