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PUBCHEM-ZINC01116891

 MMsINC code: MMs02773184
Type: Neutral
Formula: C20H25ClN2O5S
SMILES:   Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)NCc1occc1
InChI:   InChI=1/C20H25ClN2O5S/c1-14-10-17(21)19(29(25,26)22-12-16-8-5-9-27-16)11-18(14)28-13-20(24)23-15-6-3-2-4-7-15/h5,8-11,15,22H,2-4,6-7,12-13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.948 g/mol  logS: -5.33118  SlogP: 3.81402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570363  Sterimol/B1: 2.42969  Sterimol/B2: 3.10067  Sterimol/B3: 5.77222
  Sterimol/B4: 8.74907  Sterimol/L: 20.9065 
 
 Surface and Volume Properties
  Accessible surface: 714.417  Positive charged surface: 412.423  Negative charged surface: 301.995  Volume: 387.875
  Hydrophobic surface: 572.948  Hydrophilic surface: 141.469
 
 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.