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NCID-ZINC05941592

 MMsINC code: MMs02512536
Type: Neutral
Formula: C25H27NO5S
SMILES:   S(C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(N)C(O)=O
InChI:   InChI=1/C25H27NO5S/c1-29-20-10-4-17(5-11-20)25(32-16-23(26)24(27)28,18-6-12-21(30-2)13-7-18)19-8-14-22(31-3)15-9-19/h4-15,23H,16,26H2,1-3H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.559 g/mol  logS: -5.72446  SlogP: 4.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444509  Sterimol/B1: 2.20607  Sterimol/B2: 2.52472  Sterimol/B3: 9.01054
  Sterimol/B4: 11.7854  Sterimol/L: 16.631 
 
 Surface and Volume Properties
  Accessible surface: 716.564  Positive charged surface: 508.961  Negative charged surface: 207.603  Volume: 425.875
  Hydrophobic surface: 534.612  Hydrophilic surface: 181.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.