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ENAMINE-ZINC05937803

 MMsINC code: MMs01646818
Type: Neutral
Formula: C22H22N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)Cc1c2c(ccc1O)cccc2)c1ccccc1C#N
InChI:   InChI=1/C22H21N3O3S/c23-15-18-6-2-4-8-22(18)29(27,28)25-13-11-24(12-14-25)16-20-19-7-3-1-5-17(19)9-10-21(20)26/h1-10,26H,11-14,16H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.95554  SlogP: 1.77288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123456  Sterimol/B1: 3.47137  Sterimol/B2: 4.39526  Sterimol/B3: 4.50773
  Sterimol/B4: 6.61311  Sterimol/L: 15.3305 
 
 Surface and Volume Properties
  Accessible surface: 624.729  Positive charged surface: 354.091  Negative charged surface: 261.318  Volume: 382.125
  Hydrophobic surface: 469.683  Hydrophilic surface: 155.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01646819
ENAMINE-ZINC05937803