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PUBCHEM-ZINC06633809

 MMsINC code: MMs03830662
Type: Ionized
Formula: C23H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H31N3O3S/c1-18(2)20-9-11-22(12-10-20)30(28,29)26-15-13-25(14-16-26)17-23(27)24-19(3)21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.593 g/mol  logS: -5.09282  SlogP: 1.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539299  Sterimol/B1: 2.99399  Sterimol/B2: 3.7438  Sterimol/B3: 4.77938
  Sterimol/B4: 7.62799  Sterimol/L: 21.2244 
 
 Surface and Volume Properties
  Accessible surface: 755.18  Positive charged surface: 501.627  Negative charged surface: 253.552  Volume: 429.875
  Hydrophobic surface: 588.148  Hydrophilic surface: 167.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03830661
PUBCHEM-ZINC06633809