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ENAMINE-ZINC03253125

 MMsINC code: MMs01331893
Type: Neutral
Formula: C27H21ClFNO7S
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(Oc1cc2OC(C)=C(C(=O)c2cc1)c1cc
c(F)cc1)=O
InChI:   InChI=1/C27H21ClFNO7S/c1-16-25(17-2-4-18(29)5-3-17)26(31)21-8-6-19(14-24(21)36-16)37-27(32)22-15-20(7-9-23(22)28)38(33,34)30-10-12-35-13-11-30/h2-9,14-15H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.982 g/mol  logS: -7.91381  SlogP: 4.7255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530477  Sterimol/B1: 3.22006  Sterimol/B2: 3.40725  Sterimol/B3: 6.14279
  Sterimol/B4: 7.0026  Sterimol/L: 22.066 
 
 Surface and Volume Properties
  Accessible surface: 798.537  Positive charged surface: 433.914  Negative charged surface: 364.624  Volume: 464
  Hydrophobic surface: 674.838  Hydrophilic surface: 123.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.