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ASINEX-ZINC00278393

 MMsINC code: MMs00106586
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(C)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C15H16N2O3S/c1-3-20-13-6-9(4-5-12(13)18)10-7-14(19)17-15(21-2)11(10)8-16/h4-6,10,18H,3,7H2,1-2H3,(H,17,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.51961  SlogP: 2.49258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113737  Sterimol/B1: 3.86046  Sterimol/B2: 4.35268  Sterimol/B3: 4.67715
  Sterimol/B4: 5.65459  Sterimol/L: 15.3748 
 
 Surface and Volume Properties
  Accessible surface: 535.088  Positive charged surface: 307.388  Negative charged surface: 227.699  Volume: 280
  Hydrophobic surface: 305.941  Hydrophilic surface: 229.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.