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ENAMINE-ZINC03603046

 MMsINC code: MMs01521651
Type: Neutral
Formula: C22H24Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)C1CCN(S(=O)(=O)c2cc3OCCCOc3cc2)CC1
InChI:   InChI=1/C22H24Cl2N2O5S/c23-17-3-2-16(19(24)12-17)14-25-22(27)15-6-8-26(9-7-15)32(28,29)18-4-5-20-21(13-18)31-11-1-10-30-20/h2-5,12-13,15H,1,6-11,14H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.415 g/mol  logS: -5.46772  SlogP: 4.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877242  Sterimol/B1: 2.52574  Sterimol/B2: 5.31174  Sterimol/B3: 5.32652
  Sterimol/B4: 6.04988  Sterimol/L: 20.4381 
 
 Surface and Volume Properties
  Accessible surface: 731.829  Positive charged surface: 412.415  Negative charged surface: 319.414  Volume: 423.25
  Hydrophobic surface: 615.465  Hydrophilic surface: 116.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.