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ENAMINE-ZINC03357768

 MMsINC code: MMs01393904
Type: Neutral
Formula: C28H33N4O3S+
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(=O)Nc1ccc(N2CC[NH+](C
C2)C)cc1C
InChI:   InChI=1/C28H32N4O3S/c1-21-18-25(31-16-14-30(2)15-17-31)10-11-27(21)29-28(33)23-8-5-9-26(19-23)36(34,35)32-13-12-22-6-3-4-7-24(22)20-32/h3-11,18-19H,12-17,20H2,1-2H3,(H,29,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.663 g/mol  logS: -5.33042  SlogP: 2.59539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838145  Sterimol/B1: 2.21779  Sterimol/B2: 4.55807  Sterimol/B3: 5.00114
  Sterimol/B4: 6.93752  Sterimol/L: 20.7095 
 
 Surface and Volume Properties
  Accessible surface: 736.162  Positive charged surface: 517.32  Negative charged surface: 218.842  Volume: 488.875
  Hydrophobic surface: 582.247  Hydrophilic surface: 153.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01393905
ENAMINE-ZINC03357768