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ENAMINE-ZINC03539065

 MMsINC code: MMs01497834
Type: Neutral
Formula: C25H27ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(c2ccccc2)c2ccccc2)cc
1
InChI:   InChI=1/C25H26ClN3O3S/c26-22-11-13-23(14-12-22)33(31,32)29-17-15-28(16-18-29)19-24(30)27-25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.028 g/mol  logS: -5.76344  SlogP: 2.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151933  Sterimol/B1: 2.37024  Sterimol/B2: 5.69392  Sterimol/B3: 5.90482
  Sterimol/B4: 9.57218  Sterimol/L: 16.9051 
 
 Surface and Volume Properties
  Accessible surface: 765.154  Positive charged surface: 423.482  Negative charged surface: 341.672  Volume: 453.25
  Hydrophobic surface: 650.159  Hydrophilic surface: 114.995
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01497835
ENAMINE-ZINC03539065