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IBS-ZINC05450772

 MMsINC code: MMs01947513
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1cccc1C=1C=C2N(CCc3c2cc2OCCCOc2c3)C(=N)C=1C#N
InChI:   InChI=1/C21H17N3O2S/c22-12-16-15(20-3-1-8-27-20)10-17-14-11-19-18(25-6-2-7-26-19)9-13(14)4-5-24(17)21(16)23/h1,3,8-11,23H,2,4-7H2/b23-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -5.45817  SlogP: 4.07662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385004  Sterimol/B1: 2.70022  Sterimol/B2: 2.87828  Sterimol/B3: 4.31543
  Sterimol/B4: 8.47934  Sterimol/L: 15.952 
 
 Surface and Volume Properties
  Accessible surface: 600.98  Positive charged surface: 363.199  Negative charged surface: 237.781  Volume: 342.75
  Hydrophobic surface: 465.371  Hydrophilic surface: 135.609
 
 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.