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ENAMINE-ZINC03386082

 MMsINC code: MMs01410601
Type: Ionized
Formula: C22H32N3OS+
SMILES:   s1c2c(nc1CCC(=O)NCC1([NH+]3CCCCC3)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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.584 g/mol  logS: -4.09012  SlogP: 3.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824654  Sterimol/B1: 3.09779  Sterimol/B2: 4.79719  Sterimol/B3: 4.95311
  Sterimol/B4: 7.06611  Sterimol/L: 18.45 
 
 Surface and Volume Properties
  Accessible surface: 665.763  Positive charged surface: 487.04  Negative charged surface: 178.723  Volume: 393.625
  Hydrophobic surface: 614.738  Hydrophilic surface: 51.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01410600
ENAMINE-ZINC03386082