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ENAMINE-ZINC02632466

 MMsINC code: MMs01263226
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1c2ncnc(NCC3Oc4c(OC3)cccc4)c2cc1-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c1-2-6-14(7-3-1)19-10-16-20(23-13-24-21(16)27-19)22-11-15-12-25-17-8-4-5-9-18(17)26-15/h1-10,13,15H,11-12H2,(H,22,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -7.09951  SlogP: 4.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030917  Sterimol/B1: 2.41286  Sterimol/B2: 2.71609  Sterimol/B3: 3.62898
  Sterimol/B4: 10.1163  Sterimol/L: 17.5027 
 
 Surface and Volume Properties
  Accessible surface: 644.927  Positive charged surface: 374.401  Negative charged surface: 264.636  Volume: 346.25
  Hydrophobic surface: 543.558  Hydrophilic surface: 101.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.