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ENAMINE-ZINC03618429

 MMsINC code: MMs01525542
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OC(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-14-8-11-19(31-2)18(12-14)26-22(27)21(15-6-4-3-5-7-15)32-23(28)16-9-10-17(24)20(13-16)33(25,29)30/h3-13,21H,1-2H3,(H,26,27)(H2,25,29,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -7.01614  SlogP: 3.93672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663885  Sterimol/B1: 2.0907  Sterimol/B2: 4.08584  Sterimol/B3: 4.34438
  Sterimol/B4: 11.5243  Sterimol/L: 18.6477 
 
 Surface and Volume Properties
  Accessible surface: 754.785  Positive charged surface: 414.227  Negative charged surface: 340.558  Volume: 420.625
  Hydrophobic surface: 575.117  Hydrophilic surface: 179.668
 
 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


MMs01525543
ENAMINE-ZINC03618429