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ENAMINE-ZINC03392178

 MMsINC code: MMs01414230
Type: Neutral
Formula: C20H23ClN2O6S
SMILES:   Clc1ccc(OC(C(OCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)=O)(C)C)cc1
InChI:   InChI=1/C20H23ClN2O6S/c1-20(2,29-16-7-5-15(21)6-8-16)19(25)28-13-18(24)23-12-11-14-3-9-17(10-4-14)30(22,26)27/h3-10H,11-13H2,1-2H3,(H,23,24)(H2,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.931 g/mol  logS: -5.46069  SlogP: 2.04687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327896  Sterimol/B1: 2.44596  Sterimol/B2: 3.8565  Sterimol/B3: 5.32753
  Sterimol/B4: 7.63561  Sterimol/L: 22.865 
 
 Surface and Volume Properties
  Accessible surface: 739.692  Positive charged surface: 397.242  Negative charged surface: 342.45  Volume: 393.625
  Hydrophobic surface: 498.041  Hydrophilic surface: 241.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01414231
ENAMINE-ZINC03392178