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CHEMDIV-ZINC03048001

 MMsINC code: MMs00907995
Type: Neutral
Formula: C22H23ClN2O5S
SMILES:   Clc1cc(NC(=O)c2oc3c(cc(S(=O)(=O)N4CCCCC4)cc3)c2C)c(OC)cc1
InChI:   InChI=1/C22H23ClN2O5S/c1-14-17-13-16(31(27,28)25-10-4-3-5-11-25)7-9-19(17)30-21(14)22(26)24-18-12-15(23)6-8-20(18)29-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.954 g/mol  logS: -6.56597  SlogP: 4.83012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502806  Sterimol/B1: 2.63421  Sterimol/B2: 3.9796  Sterimol/B3: 4.43854
  Sterimol/B4: 8.32996  Sterimol/L: 20.2081 
 
 Surface and Volume Properties
  Accessible surface: 719.073  Positive charged surface: 441.292  Negative charged surface: 272.128  Volume: 403
  Hydrophobic surface: 620.842  Hydrophilic surface: 98.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.