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ASINEX-ZINC04966485

 MMsINC code: MMs00415240
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)N1CCCCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(23-11-5-1-2-6-12-23)15-22-13-9-16(10-14-22)20-21-17-7-3-4-8-18(17)25-20/h3-4,7-8,16H,1-2,5-6,9-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -3.28417  SlogP: 3.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510937  Sterimol/B1: 3.03003  Sterimol/B2: 4.07762  Sterimol/B3: 4.50312
  Sterimol/B4: 4.66708  Sterimol/L: 19.1308 
 
 Surface and Volume Properties
  Accessible surface: 625.217  Positive charged surface: 440.174  Negative charged surface: 185.042  Volume: 352.625
  Hydrophobic surface: 580.793  Hydrophilic surface: 44.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415241
ASINEX-ZINC04966485