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PUBCHEM-ZINC04465272

 MMsINC code: MMs03122910
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccccc1NS(=O)(=O)c1ccc(cc1)\C=C/C(=O)NC1CCCCC1
InChI:   InChI=1/C21H23ClN2O3S/c22-19-8-4-5-9-20(19)24-28(26,27)18-13-10-16(11-14-18)12-15-21(25)23-17-6-2-1-3-7-17/h4-5,8-15,17,24H,1-3,6-7H2,(H,23,25)/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.9041  SlogP: 4.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696182  Sterimol/B1: 2.62663  Sterimol/B2: 5.10981  Sterimol/B3: 5.27023
  Sterimol/B4: 6.33277  Sterimol/L: 18.15 
 
 Surface and Volume Properties
  Accessible surface: 671.552  Positive charged surface: 384.741  Negative charged surface: 286.811  Volume: 378
  Hydrophobic surface: 571.157  Hydrophilic surface: 100.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.