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ENAMINE-ZINC06086193

 MMsINC code: MMs01655075
Type: Neutral
Formula: C18H24N3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]C(C(=O)NCc1ccccc1)C
InChI:   InChI=1/C18H23N3O3S/c1-14(18(22)21-13-16-5-3-2-4-6-16)20-12-11-15-7-9-17(10-8-15)25(19,23)24/h2-10,14,20H,11-13H2,1H3,(H,21,22)(H2,19,23,24)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -3.65675  SlogP: 0.41117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389595  Sterimol/B1: 2.34244  Sterimol/B2: 3.16345  Sterimol/B3: 4.74639
  Sterimol/B4: 6.0043  Sterimol/L: 21.5291 
 
 Surface and Volume Properties
  Accessible surface: 667.172  Positive charged surface: 396.342  Negative charged surface: 270.83  Volume: 349.125
  Hydrophobic surface: 452.134  Hydrophilic surface: 215.038
 
 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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Ions/Tautomers related molecules


MMs01655077
ENAMINE-ZINC06086193


MMs01655076
ENAMINE-ZINC06086193