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MAYBRIDGE-ZINC04324429

 MMsINC code: MMs02166563
Type: Ionized
Formula: C26H31N2OS+
SMILES:   S(CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2OS/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.613 g/mol  logS: -5.65977  SlogP: 3.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503507  Sterimol/B1: 2.31101  Sterimol/B2: 3.48103  Sterimol/B3: 4.73566
  Sterimol/B4: 9.60973  Sterimol/L: 20.4364 
 
 Surface and Volume Properties
  Accessible surface: 756.957  Positive charged surface: 474.833  Negative charged surface: 282.124  Volume: 438.25
  Hydrophobic surface: 677.712  Hydrophilic surface: 79.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02166562
MAYBRIDGE-ZINC04324429