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PUBCHEM-ZINC02955051

 MMsINC code: MMs02966325
Type: Neutral
Formula: C28H23N3O4S
SMILES:   S\1C=2N(C(C(C(=O)Nc3ccccc3)=C(N=2)C)c2cc(OC)ccc2)C(=O)/C/1=C
\c1ccc(O)cc1
InChI:   InChI=1/C28H23N3O4S/c1-17-24(26(33)30-20-8-4-3-5-9-20)25(19-7-6-10-22(16-19)35-2)31-27(34)23(36-28(31)29-17)15-18-11-13-21(32)14-12-18/h3-16,25,32H,1-2H3,(H,30,33)/b23-15-/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.575 g/mol  logS: -7.26936  SlogP: 5.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403851  Sterimol/B1: 2.22146  Sterimol/B2: 3.46198  Sterimol/B3: 4.20171
  Sterimol/B4: 10.7636  Sterimol/L: 21.4565 
 
 Surface and Volume Properties
  Accessible surface: 762.202  Positive charged surface: 441.145  Negative charged surface: 321.057  Volume: 456.875
  Hydrophobic surface: 599.889  Hydrophilic surface: 162.313
 
 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.