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ENAMINE-ZINC03618406

 MMsINC code: MMs01525528
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O
InChI:   InChI=1/C22H19ClN2O6S/c1-30-17-9-5-8-16(13-17)25-21(26)20(14-6-3-2-4-7-14)31-22(27)15-10-11-18(23)19(12-15)32(24,28)29/h2-13,20H,1H3,(H,25,26)(H2,24,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.54222  SlogP: 3.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722298  Sterimol/B1: 3.07489  Sterimol/B2: 3.37521  Sterimol/B3: 5.05283
  Sterimol/B4: 8.89284  Sterimol/L: 21.0054 
 
 Surface and Volume Properties
  Accessible surface: 734.62  Positive charged surface: 383.175  Negative charged surface: 351.445  Volume: 403.625
  Hydrophobic surface: 541.807  Hydrophilic surface: 192.813
 
 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


MMs01525529
ENAMINE-ZINC03618406