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PUBCHEM-ZINC06778811

 MMsINC code: MMs03858871
Type: Ionized
Formula: C22H36N3O3S+
SMILES:   S(CC(NC(=O)C)C(=O)NCCC[NH+]1CCOCC1)c1ccc(cc1)CCCC
InChI:   InChI=1/C22H35N3O3S/c1-3-4-6-19-7-9-20(10-8-19)29-17-21(24-18(2)26)22(27)23-11-5-12-25-13-15-28-16-14-25/h7-10,21H,3-6,11-17H2,1-2H3,(H,23,27)(H,24,26)/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=76.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -5.14511  SlogP: 1.04737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447563  Sterimol/B1: 2.39587  Sterimol/B2: 3.40595  Sterimol/B3: 6.141
  Sterimol/B4: 10.8356  Sterimol/L: 22.3927 
 
 Surface and Volume Properties
  Accessible surface: 805.35  Positive charged surface: 596.83  Negative charged surface: 208.52  Volume: 437.25
  Hydrophobic surface: 635.23  Hydrophilic surface: 170.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03858870
PUBCHEM-ZINC06778811