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ENAMINE-ZINC03547307

 MMsINC code: MMs01501444
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CC(OC(C1)C)C)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C21H25ClN2O5S/c1-4-28-18-8-6-17(7-9-18)23-21(25)16-5-10-19(22)20(11-16)30(26,27)24-12-14(2)29-15(3)13-24/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,25)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -5.32621  SlogP: 3.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362092  Sterimol/B1: 3.89383  Sterimol/B2: 4.09566  Sterimol/B3: 4.27646
  Sterimol/B4: 7.15338  Sterimol/L: 22.2173 
 
 Surface and Volume Properties
  Accessible surface: 716.629  Positive charged surface: 428.112  Negative charged surface: 288.517  Volume: 401.5
  Hydrophobic surface: 544.118  Hydrophilic surface: 172.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.