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ENAMINE-ZINC05021011

 MMsINC code: MMs01576697
Type: Neutral
Formula: C22H23N3OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nc2c(nc1-c1ccccc1)cccc2
InChI:   InChI=1/C22H23N3OS/c1-16-8-7-13-25(14-16)20(26)15-27-22-21(17-9-3-2-4-10-17)23-18-11-5-6-12-19(18)24-22/h2-6,9-12,16H,7-8,13-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=125.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.43442  SlogP: 4.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297041  Sterimol/B1: 2.65667  Sterimol/B2: 3.40896  Sterimol/B3: 5.78746
  Sterimol/B4: 8.34493  Sterimol/L: 16.477 
 
 Surface and Volume Properties
  Accessible surface: 656.13  Positive charged surface: 421.004  Negative charged surface: 231.657  Volume: 367.75
  Hydrophobic surface: 549.23  Hydrophilic surface: 106.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.