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ASINEX-ZINC00712192

 MMsINC code: MMs00151898
Type: Neutral
Formula: C21H16N2O3S
SMILES:   S(CC(O)=O)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(15-5-3-2-4-6-15)23-21(18(17)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=91.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -6.67811  SlogP: 4.47258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268682  Sterimol/B1: 2.51216  Sterimol/B2: 3.87569  Sterimol/B3: 6.48698
  Sterimol/B4: 7.04784  Sterimol/L: 17.3682 
 
 Surface and Volume Properties
  Accessible surface: 627.697  Positive charged surface: 347.697  Negative charged surface: 271.821  Volume: 349.125
  Hydrophobic surface: 420.115  Hydrophilic surface: 207.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00151899
ASINEX-ZINC00712192