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IFLAB-ZINC04392537

 MMsINC code: MMs02051454
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(ccc1)C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H24N2O3S/c1-14-6-5-7-16(12-14)21(25)23-11-10-20-15(2)24-22(28-20)17-8-9-18(26-3)19(13-17)27-4/h5-9,12-13H,10-11H2,1-4H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.95666  SlogP: 4.41661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376409  Sterimol/B1: 2.2113  Sterimol/B2: 3.88249  Sterimol/B3: 5.77664
  Sterimol/B4: 6.02221  Sterimol/L: 22.3112 
 
 Surface and Volume Properties
  Accessible surface: 718.592  Positive charged surface: 480.348  Negative charged surface: 238.244  Volume: 386.75
  Hydrophobic surface: 643.595  Hydrophilic surface: 74.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.