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CHEMDIV-ZINC04790307

 MMsINC code: MMs00955796
Type: Neutral
Formula: C22H19N3O4S
SMILES:   s1c2c(NC(=O)N(C2=O)c2ccc(cc2)CC(=O)NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H19N3O4S/c1-29-17-8-4-15(5-9-17)13-23-19(26)12-14-2-6-16(7-3-14)25-21(27)20-18(10-11-30-20)24-22(25)28/h2-11H,12-13H2,1H3,(H,23,26)(H,24,28)

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Potential Energy
Epot(MMFF94)=89.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -5.48832  SlogP: 4.07427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328478  Sterimol/B1: 2.74419  Sterimol/B2: 3.99249  Sterimol/B3: 4.76926
  Sterimol/B4: 5.15193  Sterimol/L: 23.7972 
 
 Surface and Volume Properties
  Accessible surface: 710.358  Positive charged surface: 414.535  Negative charged surface: 295.823  Volume: 379.625
  Hydrophobic surface: 556.614  Hydrophilic surface: 153.744
 
 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.