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CHEMDIV-ZINC06804209

 MMsINC code: MMs01031412
Type: Neutral
Formula: C22H29ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N(CC)c2c(cccc2C)C)cc1
InChI:   InChI=1/C22H29ClN2O2S/c1-4-25(22-16(2)8-7-9-17(22)3)21-11-6-5-10-20(21)24-28(26,27)19-14-12-18(23)13-15-19/h7-9,12-15,20-21,24H,4-6,10-11H2,1-3H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.005 g/mol  logS: -5.28297  SlogP: 5.07284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34568  Sterimol/B1: 2.64787  Sterimol/B2: 5.14293  Sterimol/B3: 7.20037
  Sterimol/B4: 7.33819  Sterimol/L: 13.2136 
 
 Surface and Volume Properties
  Accessible surface: 585.861  Positive charged surface: 319.956  Negative charged surface: 265.905  Volume: 392.625
  Hydrophobic surface: 505.287  Hydrophilic surface: 80.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.