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PUBCHEM-ZINC06368705

 MMsINC code: MMs03689588
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C22H19N3O3S/c1-14-7-12-19(15(2)13-14)25-29(27,28)17-10-8-16(9-11-17)23-21-18-5-3-4-6-20(18)24-22(21)26/h3-13,25H,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=119.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.18128  SlogP: 3.87744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178628  Sterimol/B1: 2.04738  Sterimol/B2: 3.70256  Sterimol/B3: 5.04402
  Sterimol/B4: 9.7003  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 641.366  Positive charged surface: 337.812  Negative charged surface: 303.554  Volume: 369.5
  Hydrophobic surface: 481.252  Hydrophilic surface: 160.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.