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PUBCHEM-ZINC06223469

 MMsINC code: MMs03618529
Type: Neutral
Formula: C16H12N2O3S
SMILES:   s1ccc(C)c1\C=C(/C(=O)Nc1cc(ccc1)C(O)=O)\C#N
InChI:   InChI=1/C16H12N2O3S/c1-10-5-6-22-14(10)8-12(9-17)15(19)18-13-4-2-3-11(7-13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/b12-8-

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Potential Energy
Epot(MMFF94)=90.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.18419  SlogP: 3.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433595  Sterimol/B1: 2.29053  Sterimol/B2: 4.55396  Sterimol/B3: 4.91486
  Sterimol/B4: 6.76855  Sterimol/L: 14.0101 
 
 Surface and Volume Properties
  Accessible surface: 527.32  Positive charged surface: 272.265  Negative charged surface: 255.055  Volume: 282.375
  Hydrophobic surface: 338.067  Hydrophilic surface: 189.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03618530
PUBCHEM-ZINC06223469