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IFLAB-ZINC05146639

 MMsINC code: MMs02072565
Type: Neutral
Formula: C22H19N3OS
SMILES:   S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H19N3OS/c26-21(24-11-10-16-6-4-5-9-18(16)13-24)12-19-15-27-22-23-20(14-25(19)22)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -5.69295  SlogP: 4.69557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955188  Sterimol/B1: 2.51615  Sterimol/B2: 4.12833  Sterimol/B3: 4.19634
  Sterimol/B4: 9.57186  Sterimol/L: 16.0247 
 
 Surface and Volume Properties
  Accessible surface: 636.417  Positive charged surface: 349.022  Negative charged surface: 287.396  Volume: 356.125
  Hydrophobic surface: 575.435  Hydrophilic surface: 60.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.