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ENAMINE-ZINC03381460

 MMsINC code: MMs01407238
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC1OCCC1)-c1cccnc1
InChI:   InChI=1/C20H22N4OS/c1-2-8-16-15(7-1)17-19(22-12-14-6-4-10-25-14)23-18(24-20(17)26-16)13-5-3-9-21-11-13/h3,5,9,11,14H,1-2,4,6-8,10,12H2,(H,22,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.87174  SlogP: 4.22294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415925  Sterimol/B1: 3.06747  Sterimol/B2: 3.22624  Sterimol/B3: 5.87176
  Sterimol/B4: 8.5007  Sterimol/L: 15.3121 
 
 Surface and Volume Properties
  Accessible surface: 622.839  Positive charged surface: 456.833  Negative charged surface: 155.192  Volume: 348.375
  Hydrophobic surface: 563.699  Hydrophilic surface: 59.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.