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PUBCHEM-ZINC01070264

 MMsINC code: MMs02763901
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(OC)cc1)c1cc(C(C)(C)C)c(OC)cc1
InChI:   InChI=1/C21H25N3O4S/c1-21(2,3)18-12-16(10-11-19(18)28-5)29(25,26)24-13-17(20(22)23-24)14-6-8-15(27-4)9-7-14/h6-13H,1-5H3,(H2,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -6.02729  SlogP: 3.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857572  Sterimol/B1: 3.07429  Sterimol/B2: 3.5147  Sterimol/B3: 6.274
  Sterimol/B4: 7.72398  Sterimol/L: 18.5448 
 
 Surface and Volume Properties
  Accessible surface: 692.499  Positive charged surface: 447.731  Negative charged surface: 244.768  Volume: 385.25
  Hydrophobic surface: 477.242  Hydrophilic surface: 215.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.