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IBS-ZINC02338908

 MMsINC code: MMs01836679
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1cc(nc1NCC=C)-c1c2cc(OC)c(OC)cc2[nH]c1
InChI:   InChI=1/C16H17N3O2S/c1-4-5-17-16-19-13(9-22-16)11-8-18-12-7-15(21-3)14(20-2)6-10(11)12/h4,6-9,18H,1,5H2,2-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.93478  SlogP: 3.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141708  Sterimol/B1: 2.49657  Sterimol/B2: 2.57375  Sterimol/B3: 2.98007
  Sterimol/B4: 8.81654  Sterimol/L: 17.2103 
 
 Surface and Volume Properties
  Accessible surface: 569.945  Positive charged surface: 370.811  Negative charged surface: 188.306  Volume: 298
  Hydrophobic surface: 408.696  Hydrophilic surface: 161.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.