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PUBCHEM-ZINC01075897

 MMsINC code: MMs02764990
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C
InChI:   InChI=1/C21H25ClN2O4S/c1-15-13-17(29(26,27)24-16-7-3-2-4-8-16)11-12-20(15)28-14-21(25)23-19-10-6-5-9-18(19)22/h5-6,9-13,16,24H,2-4,7-8,14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.63557  SlogP: 4.27692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502299  Sterimol/B1: 2.30846  Sterimol/B2: 2.83786  Sterimol/B3: 5.40788
  Sterimol/B4: 9.1862  Sterimol/L: 19.3991 
 
 Surface and Volume Properties
  Accessible surface: 709.061  Positive charged surface: 411.747  Negative charged surface: 297.314  Volume: 393.375
  Hydrophobic surface: 592.383  Hydrophilic surface: 116.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.