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CHEMBLOCK-ZINC04578111

 MMsINC code: MMs00558843
Type: Ionized
Formula: C21H30ClN2O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)C23CC4CC(C2)CC(C3)C4)cc1OC
InChI:   InChI=1/C21H29ClN2O3S/c1-27-20-11-18(2-3-19(20)22)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3/p+1/t15-,16+,17-,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.001 g/mol  logS: -4.93193  SlogP: 2.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255233  Sterimol/B1: 2.44149  Sterimol/B2: 2.52691  Sterimol/B3: 6.6882
  Sterimol/B4: 8.54279  Sterimol/L: 13.4101 
 
 Surface and Volume Properties
  Accessible surface: 610.545  Positive charged surface: 428.034  Negative charged surface: 182.511  Volume: 392.25
  Hydrophobic surface: 531.184  Hydrophilic surface: 79.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00558842
CHEMBLOCK-ZINC04578111