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ENAMINE-ZINC03618436

 MMsINC code: MMs01525546
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-2-31-19-11-7-6-10-18(19)26-22(27)21(15-8-4-3-5-9-15)32-23(28)16-12-13-17(24)20(14-16)33(25,29)30/h3-14,21H,2H2,1H3,(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)=93.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.86943  SlogP: 4.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632155  Sterimol/B1: 3.15854  Sterimol/B2: 4.88486  Sterimol/B3: 5.43778
  Sterimol/B4: 8.05451  Sterimol/L: 19.6614 
 
 Surface and Volume Properties
  Accessible surface: 754.093  Positive charged surface: 399.007  Negative charged surface: 355.086  Volume: 422.75
  Hydrophobic surface: 552.924  Hydrophilic surface: 201.169
 
 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


MMs01525547
ENAMINE-ZINC03618436