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NCID-ZINC01636186

 MMsINC code: MMs02279666
Type: Neutral
Formula: C28H20BrNO2S
SMILES:   Brc1ccc(cc1)-c1n(Cc2ccccc2)c(c(c1)-c1cc2OCOc2cc1)-c1sccc1
InChI:   InChI=1/C28H20BrNO2S/c29-22-11-8-20(9-12-22)24-16-23(21-10-13-25-26(15-21)32-18-31-25)28(27-7-4-14-33-27)30(24)17-19-5-2-1-3-6-19/h1-16H,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.443 g/mol  logS: -9.37479  SlogP: 8.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156054  Sterimol/B1: 2.42723  Sterimol/B2: 3.87837  Sterimol/B3: 7.06032
  Sterimol/B4: 8.72837  Sterimol/L: 17.438 
 
 Surface and Volume Properties
  Accessible surface: 718.693  Positive charged surface: 346.411  Negative charged surface: 372.282  Volume: 446.125
  Hydrophobic surface: 652.341  Hydrophilic surface: 66.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.