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PUBCHEM-ZINC06452896

 MMsINC code: MMs03741545
Type: Ionized
Formula: C17H28N3OS+
SMILES:   s1cc(nc1C1CC[NH2+]CC1)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C17H27N3OS/c21-16(19-14-6-4-2-1-3-5-7-14)15-12-22-17(20-15)13-8-10-18-11-9-13/h12-14,18H,1-11H2,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -3.09148  SlogP: 2.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070292  Sterimol/B1: 2.097  Sterimol/B2: 2.39963  Sterimol/B3: 5.30492
  Sterimol/B4: 7.23773  Sterimol/L: 17.0695 
 
 Surface and Volume Properties
  Accessible surface: 594.622  Positive charged surface: 462.146  Negative charged surface: 132.477  Volume: 325.25
  Hydrophobic surface: 491.921  Hydrophilic surface: 102.701
 
 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:


MMs03741544
PUBCHEM-ZINC06452896