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ENAMINE-ZINC03618419

 MMsINC code: MMs01525536
Type: Neutral
Formula: C23H21ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OC(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)=O
InChI:   InChI=1/C23H21ClN2O5S/c1-14-10-15(2)12-18(11-14)26-22(27)21(16-6-4-3-5-7-16)31-23(28)17-8-9-19(24)20(13-17)32(25,29)30/h3-13,21H,1-2H3,(H,26,27)(H2,25,29,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.949 g/mol  logS: -7.43968  SlogP: 4.23654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105117  Sterimol/B1: 2.497  Sterimol/B2: 4.18533  Sterimol/B3: 6.83994
  Sterimol/B4: 7.68234  Sterimol/L: 19.7631 
 
 Surface and Volume Properties
  Accessible surface: 743.04  Positive charged surface: 376.406  Negative charged surface: 366.634  Volume: 415.625
  Hydrophobic surface: 559.44  Hydrophilic surface: 183.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01525537
ENAMINE-ZINC03618419