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ENAMINE-ZINC03170894

 MMsINC code: MMs01294174
Type: Neutral
Formula: C26H23NO5S2
SMILES:   S\1c2c(cccc2)C(=O)/C/1=C\c1ccccc1OC(=O)c1ccc(S(=O)(=O)N(CC)C
C)cc1
InChI:   InChI=1/C26H23NO5S2/c1-3-27(4-2)34(30,31)20-15-13-18(14-16-20)26(29)32-22-11-7-5-9-19(22)17-24-25(28)21-10-6-8-12-23(21)33-24/h5-17H,3-4H2,1-2H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.604 g/mol  logS: -7.28563  SlogP: 5.2658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531326  Sterimol/B1: 3.98824  Sterimol/B2: 3.99864  Sterimol/B3: 5.1067
  Sterimol/B4: 7.79142  Sterimol/L: 19.5457 
 
 Surface and Volume Properties
  Accessible surface: 765.045  Positive charged surface: 411.408  Negative charged surface: 353.638  Volume: 446.375
  Hydrophobic surface: 591.03  Hydrophilic surface: 174.015
 
 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: 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.