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PUBCHEM-ZINC00933258

 MMsINC code: MMs02743654
Type: Neutral
Formula: C22H29ClN2O5S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)CC1OCCC1
InChI:   InChI=1/C22H29ClN2O5S2/c1-3-24(4-2)31(26,27)21-11-13-22(14-12-21)32(28,29)25(17-20-6-5-15-30-20)16-18-7-9-19(23)10-8-18/h7-14,20H,3-6,15-17H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.068 g/mol  logS: -5.06363  SlogP: 4.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622825  Sterimol/B1: 3.27905  Sterimol/B2: 4.15893  Sterimol/B3: 4.5034
  Sterimol/B4: 9.48849  Sterimol/L: 19.7547 
 
 Surface and Volume Properties
  Accessible surface: 740.242  Positive charged surface: 422.631  Negative charged surface: 317.611  Volume: 445.25
  Hydrophobic surface: 594.639  Hydrophilic surface: 145.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.