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ENAMINE-ZINC02644555

 MMsINC code: MMs01271164
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1cc2Cc3c(-c2cc1)cccc
3)C
InChI:   InChI=1/C28H30N2O5S/c1-33-24-15-19(16-25(34-2)26(24)35-3)27(31)30-23(11-12-36-4)28(32)29-20-9-10-22-18(14-20)13-17-7-5-6-8-21(17)22/h5-10,14-16,23H,11-13H2,1-4H3,(H,29,32)(H,30,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -7.76949  SlogP: 4.77377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357831  Sterimol/B1: 2.39163  Sterimol/B2: 5.65238  Sterimol/B3: 6.57696
  Sterimol/B4: 7.33919  Sterimol/L: 22.5485 
 
 Surface and Volume Properties
  Accessible surface: 855.87  Positive charged surface: 584.547  Negative charged surface: 258.937  Volume: 483.25
  Hydrophobic surface: 740.315  Hydrophilic surface: 115.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.