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PUBCHEM-ZINC05065154

 MMsINC code: MMs03196200
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1cc(nc1Nc1nccc(c1)C)-c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C17H15N3O2S/c1-11-7-8-18-16(9-11)20-17-19-15(10-23-17)13-3-5-14(6-4-13)22-12(2)21/h3-10H,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.75231  SlogP: 4.18242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100582  Sterimol/B1: 2.34849  Sterimol/B2: 2.90518  Sterimol/B3: 2.99449
  Sterimol/B4: 5.94705  Sterimol/L: 19.9823 
 
 Surface and Volume Properties
  Accessible surface: 582.393  Positive charged surface: 340.551  Negative charged surface: 241.842  Volume: 298.625
  Hydrophobic surface: 486.631  Hydrophilic surface: 95.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.