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PUBCHEM-ZINC01081970

 MMsINC code: MMs02766067
Type: Neutral
Formula: C24H21N3O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)-c1ccccc1)-c1cc(ccc1O)C)c1ccc(cc1)C
InChI:   InChI=1/C24H21N3O3S/c1-16-8-11-19(12-9-16)31(29,30)27-24-25-21(18-6-4-3-5-7-18)15-22(26-24)20-14-17(2)10-13-23(20)28/h3-15,28H,1-2H3,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.516 g/mol  logS: -7.92757  SlogP: 4.93384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15134  Sterimol/B1: 2.1966  Sterimol/B2: 3.59776  Sterimol/B3: 7.98235
  Sterimol/B4: 9.27815  Sterimol/L: 16.729 
 
 Surface and Volume Properties
  Accessible surface: 690.998  Positive charged surface: 368.482  Negative charged surface: 315.185  Volume: 399.875
  Hydrophobic surface: 544.862  Hydrophilic surface: 146.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.