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CHEMBLOCK-ZINC04578111

 MMsINC code: MMs00558842
Type: Neutral
Formula: C21H29ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(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/t15-,16+,17-,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.993 g/mol  logS: -4.95632  SlogP: 3.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20256  Sterimol/B1: 2.48899  Sterimol/B2: 2.79501  Sterimol/B3: 6.50717
  Sterimol/B4: 7.90104  Sterimol/L: 14.194 
 
 Surface and Volume Properties
  Accessible surface: 625.718  Positive charged surface: 429.905  Negative charged surface: 195.813  Volume: 383.25
  Hydrophobic surface: 561.051  Hydrophilic surface: 64.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00558843
CHEMBLOCK-ZINC04578111