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FDA-ZINC00538186

 MMsINC code: MMs01725168
Type: Ionized
Formula: C24H31N2O2S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCC(CC1)CCO)cc(cc2)C(=O)C
InChI:   InChI=1/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -4.75568  SlogP: 3.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928601  Sterimol/B1: 2.09649  Sterimol/B2: 3.88681  Sterimol/B3: 4.15014
  Sterimol/B4: 12.2671  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 698.625  Positive charged surface: 481.374  Negative charged surface: 217.251  Volume: 417.5
  Hydrophobic surface: 558.456  Hydrophilic surface: 140.169
 
 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:


MMs01725167
FDA-ZINC00538186