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ENAMINE-ZINC03386082

 MMsINC code: MMs01410600
Type: Neutral
Formula: C22H31N3OS
SMILES:   s1c2c(nc1CCC(=O)NCC1(N3CCCCC3)CCCCC1)cccc2
InChI:   InChI=1/C22H31N3OS/c26-20(11-12-21-24-18-9-3-4-10-19(18)27-21)23-17-22(13-5-1-6-14-22)25-15-7-2-8-16-25/h3-4,9-10H,1-2,5-8,11-17H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=64.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.576 g/mol  logS: -4.11451  SlogP: 4.53387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704433  Sterimol/B1: 3.38711  Sterimol/B2: 4.03783  Sterimol/B3: 5.0261
  Sterimol/B4: 6.69708  Sterimol/L: 18.0875 
 
 Surface and Volume Properties
  Accessible surface: 672.243  Positive charged surface: 465.234  Negative charged surface: 207.009  Volume: 386.125
  Hydrophobic surface: 618.342  Hydrophilic surface: 53.901
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01410601
ENAMINE-ZINC03386082