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ASINEX-ZINC00779513

 MMsINC code: MMs00159362
Type: Neutral
Formula: C21H27N5O2S
SMILES:   s1c2c(nc(nc2NCCN2CCOCC2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H27N5O2S/c1-13-23-17-15-10-14-12-28-21(2,3)11-16(14)25-20(15)29-18(17)19(24-13)22-4-5-26-6-8-27-9-7-26/h10H,4-9,11-12H2,1-3H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -4.5068  SlogP: 3.40969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230019  Sterimol/B1: 2.05539  Sterimol/B2: 2.58822  Sterimol/B3: 3.89304
  Sterimol/B4: 8.31946  Sterimol/L: 21.365 
 
 Surface and Volume Properties
  Accessible surface: 706.741  Positive charged surface: 528.365  Negative charged surface: 173.226  Volume: 390.25
  Hydrophobic surface: 559.096  Hydrophilic surface: 147.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00159363
ASINEX-ZINC00779513