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ENAMINE-ZINC03353093

 MMsINC code: MMs01390849
Type: Ionized
Formula: C24H29N2O2S+
SMILES:   S(=O)(=O)(Nc1ccccc1C[NH+](C)C1CCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O2S/c1-26(22-12-3-2-4-13-22)18-21-11-7-8-14-24(21)25-29(27,28)23-16-15-19-9-5-6-10-20(19)17-23/h5-11,14-17,22,25H,2-4,12-13,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.2428  SlogP: 4.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347603  Sterimol/B1: 2.47428  Sterimol/B2: 4.5563  Sterimol/B3: 7.07144
  Sterimol/B4: 7.64771  Sterimol/L: 14.3581 
 
 Surface and Volume Properties
  Accessible surface: 608.903  Positive charged surface: 386.428  Negative charged surface: 217.165  Volume: 408.5
  Hydrophobic surface: 522.922  Hydrophilic surface: 85.981
 
 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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MMs01390848
ENAMINE-ZINC03353093