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ENAMINE-ZINC03560232

 MMsINC code: MMs01508560
Type: Neutral
Formula: C27H23N3O4S
SMILES:   S(=O)(=O)(\C(=C/c1cn(nc1-c1cc(OC)c(OC)cc1)-c1ccccc1)\C#N)c1c
cc(cc1)C
InChI:   InChI=1/C27H23N3O4S/c1-19-9-12-23(13-10-19)35(31,32)24(17-28)15-21-18-30(22-7-5-4-6-8-22)29-27(21)20-11-14-25(33-2)26(16-20)34-3/h4-16,18H,1-3H3/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.564 g/mol  logS: -7.36598  SlogP: 5.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701817  Sterimol/B1: 2.30372  Sterimol/B2: 6.75874  Sterimol/B3: 8.03155
  Sterimol/B4: 9.00991  Sterimol/L: 17.9061 
 
 Surface and Volume Properties
  Accessible surface: 779.72  Positive charged surface: 436.578  Negative charged surface: 343.142  Volume: 452.625
  Hydrophobic surface: 638.507  Hydrophilic surface: 141.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.