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ENAMINE-ZINC03430505

 MMsINC code: MMs01437227
Type: Neutral
Formula: C22H21ClN2O6S
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1
InChI:   InChI=1/C22H21ClN2O6S/c23-18-7-3-16(4-8-18)11-12-24-21(26)15-31-22(27)17-5-9-20(10-6-17)32(28,29)25-14-19-2-1-13-30-19/h1-10,13,25H,11-12,14-15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.937 g/mol  logS: -5.86029  SlogP: 3.19357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365743  Sterimol/B1: 2.32565  Sterimol/B2: 2.39526  Sterimol/B3: 6.07782
  Sterimol/B4: 8.29103  Sterimol/L: 23.9286 
 
 Surface and Volume Properties
  Accessible surface: 784.816  Positive charged surface: 385.884  Negative charged surface: 398.932  Volume: 413.75
  Hydrophobic surface: 594.632  Hydrophilic surface: 190.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.