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IBS-ZINC00902556

 MMsINC code: MMs01758310
Type: Neutral
Formula: C22H19N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1C)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C22H19N3O4S/c1-14-7-8-15(21-18-5-3-4-6-19(18)22(26)24-23-21)13-20(14)30(27,28)25-16-9-11-17(29-2)12-10-16/h3-13,25H,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -5.83204  SlogP: 3.30022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237661  Sterimol/B1: 2.40006  Sterimol/B2: 4.08258  Sterimol/B3: 5.22181
  Sterimol/B4: 10.8058  Sterimol/L: 14.076 
 
 Surface and Volume Properties
  Accessible surface: 640.719  Positive charged surface: 372.386  Negative charged surface: 268.333  Volume: 374.25
  Hydrophobic surface: 458.468  Hydrophilic surface: 182.251
 
 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.