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IBS-ZINC04815374

 MMsINC code: MMs01897983
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1c2c(ncnc2NCCCCCC)c2c3c(CCCC3)c(nc12)-c1occc1
InChI:   InChI=1/C23H26N4OS/c1-2-3-4-7-12-24-22-21-20(25-14-26-22)18-15-9-5-6-10-16(15)19(27-23(18)29-21)17-11-8-13-28-17/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=63.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -8.81779  SlogP: 6.37044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112364  Sterimol/B1: 2.88012  Sterimol/B2: 3.04885  Sterimol/B3: 5.1663
  Sterimol/B4: 6.81893  Sterimol/L: 22.3059 
 
 Surface and Volume Properties
  Accessible surface: 712.984  Positive charged surface: 500.742  Negative charged surface: 207.07  Volume: 397.5
  Hydrophobic surface: 586.431  Hydrophilic surface: 126.553
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.