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CHEMDIV-ZINC06817700

 MMsINC code: MMs01041226
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1Cc2c(n(nc2C(=O)N(CC)c2ccccc2OCC)C)-c2c1cccc2
InChI:   InChI=1/C22H23N3O2S/c1-4-25(17-11-7-8-12-18(17)27-5-2)22(26)20-16-14-28-19-13-9-6-10-15(19)21(16)24(3)23-20/h6-13H,4-5,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.97563  SlogP: 5.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216041  Sterimol/B1: 2.92972  Sterimol/B2: 3.63504  Sterimol/B3: 6.67715
  Sterimol/B4: 7.82462  Sterimol/L: 15.3817 
 
 Surface and Volume Properties
  Accessible surface: 623.141  Positive charged surface: 413.776  Negative charged surface: 209.366  Volume: 377.875
  Hydrophobic surface: 505.725  Hydrophilic surface: 117.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.