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ENAMINE-ZINC03264511

 MMsINC code: MMs01338765
Type: Neutral
Formula: C27H22ClNO7S
SMILES:   Clc1ccc(OC2=COc3c(ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCCC5)cc4)c3)C
2=O)cc1
InChI:   InChI=1/C27H22ClNO7S/c28-19-6-8-20(9-7-19)35-25-17-34-24-16-21(10-13-23(24)26(25)30)36-27(31)18-4-11-22(12-5-18)37(32,33)29-14-2-1-3-15-29/h4-13,16-17H,1-3,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.992 g/mol  logS: -7.81659  SlogP: 5.2293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347019  Sterimol/B1: 2.57432  Sterimol/B2: 4.39186  Sterimol/B3: 5.56217
  Sterimol/B4: 5.63533  Sterimol/L: 24.1943 
 
 Surface and Volume Properties
  Accessible surface: 804.276  Positive charged surface: 415.773  Negative charged surface: 388.503  Volume: 464.625
  Hydrophobic surface: 672.384  Hydrophilic surface: 131.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.