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ENAMINE-ZINC02654841

 MMsINC code: MMs01278072
Type: Neutral
Formula: C21H22ClNO5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCCCC(=O)c1ccccc1)=O
InChI:   InChI=1/C21H22ClNO5S/c22-18-11-10-17(15-20(18)29(26,27)23-12-4-5-13-23)21(25)28-14-6-9-19(24)16-7-2-1-3-8-16/h1-3,7-8,10-11,15H,4-6,9,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.928 g/mol  logS: -5.14978  SlogP: 3.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032588  Sterimol/B1: 3.23604  Sterimol/B2: 3.60206  Sterimol/B3: 4.58599
  Sterimol/B4: 5.78071  Sterimol/L: 22.4968 
 
 Surface and Volume Properties
  Accessible surface: 705.726  Positive charged surface: 406.873  Negative charged surface: 298.853  Volume: 389.625
  Hydrophobic surface: 579.793  Hydrophilic surface: 125.933
 
 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: no related molecules available.