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ENAMINE-ZINC03521504

 MMsINC code: MMs01489310
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(cc1)COc1ccccc1C(OC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-15(22(27)26-18-10-12-19(13-11-18)33(25,29)30)32-23(28)20-4-2-3-5-21(20)31-14-16-6-8-17(24)9-7-16/h2-13,15H,14H2,1H3,(H,26,27)(H2,25,29,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.86943  SlogP: 4.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505841  Sterimol/B1: 2.00719  Sterimol/B2: 6.64318  Sterimol/B3: 6.9742
  Sterimol/B4: 7.23406  Sterimol/L: 21.0462 
 
 Surface and Volume Properties
  Accessible surface: 784.607  Positive charged surface: 395.03  Negative charged surface: 389.578  Volume: 420.875
  Hydrophobic surface: 569.266  Hydrophilic surface: 215.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01489311
ENAMINE-ZINC03521504