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PUBCHEM-ZINC06488703

 MMsINC code: MMs03763455
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2cc(OC)ccc2)C(=O)/C/1=C/c1ccc
(O)cc1
InChI:   InChI=1/C24H22N2O5S/c1-4-31-23(29)20-14(2)25-24-26(21(20)16-6-5-7-18(13-16)30-3)22(28)19(32-24)12-15-8-10-17(27)11-9-15/h5-13,21,27H,4H2,1-3H3/b19-12+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -6.00831  SlogP: 4.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165862  Sterimol/B1: 2.40641  Sterimol/B2: 5.17443  Sterimol/B3: 7.31574
  Sterimol/B4: 8.46578  Sterimol/L: 15.3337 
 
 Surface and Volume Properties
  Accessible surface: 694.886  Positive charged surface: 441.033  Negative charged surface: 253.854  Volume: 410.25
  Hydrophobic surface: 525.077  Hydrophilic surface: 169.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.