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PUBCHEM-ZINC00005423

 MMsINC code: MMs02626064
Type: Neutral
Formula: C16H16N2O3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(C#N)c(OCC(C)C)cc1
InChI:   InChI=1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -4.50794  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171421  Sterimol/B1: 2.26097  Sterimol/B2: 2.91347  Sterimol/B3: 3.17865
  Sterimol/B4: 8.19267  Sterimol/L: 17.7351 
 
 Surface and Volume Properties
  Accessible surface: 572.409  Positive charged surface: 333.063  Negative charged surface: 239.347  Volume: 294
  Hydrophobic surface: 354.383  Hydrophilic surface: 218.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02626065
PUBCHEM-ZINC00005423