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ENAMINE-ZINC02641217

 MMsINC code: MMs01269214
Type: Neutral
Formula: C25H31N5O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)c1ccc(O)cc1)CN1CCOCC1
InChI:   InChI=1/C25H31N5O2S/c31-19-7-5-18(6-8-19)29-9-11-30(12-10-29)24-23-20-3-1-2-4-21(20)33-25(23)27-22(26-24)17-28-13-15-32-16-14-28/h5-8,31H,1-4,9-17H2

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Potential Energy
Epot(MMFF94)=225.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.622 g/mol  logS: -5.38354  SlogP: 3.70084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952566  Sterimol/B1: 2.6986  Sterimol/B2: 3.13247  Sterimol/B3: 4.62996
  Sterimol/B4: 11.0952  Sterimol/L: 18.3998 
 
 Surface and Volume Properties
  Accessible surface: 740.854  Positive charged surface: 551.275  Negative charged surface: 185.298  Volume: 441.625
  Hydrophobic surface: 620.083  Hydrophilic surface: 120.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01269215
ENAMINE-ZINC02641217