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MAYBRIDGE-ZINC00129763

 MMsINC code: MMs02136993
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1cccc1CNC(=O)Nc1c(onc1C)-c1ccccc1
InChI:   InChI=1/C16H15N3O2S/c1-11-14(15(21-19-11)12-6-3-2-4-7-12)18-16(20)17-10-13-8-5-9-22-13/h2-9H,10H2,1H3,(H2,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.35768  SlogP: 4.29962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338059  Sterimol/B1: 2.39828  Sterimol/B2: 3.09964  Sterimol/B3: 3.44836
  Sterimol/B4: 9.57083  Sterimol/L: 16.0038 
 
 Surface and Volume Properties
  Accessible surface: 557.344  Positive charged surface: 287.724  Negative charged surface: 269.619  Volume: 289
  Hydrophobic surface: 482.693  Hydrophilic surface: 74.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.