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ENAMINE-ZINC03562072

 MMsINC code: MMs01509540
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O
InChI:   InChI=1/C18H16N2O4S/c19-13-14-3-7-16(8-4-14)24-18(21)15-5-9-17(10-6-15)25(22,23)20-11-1-2-12-20/h3-10H,1-2,11-12H2

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Potential Energy
Epot(MMFF94)=70.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -4.31581  SlogP: 2.56198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553246  Sterimol/B1: 3.58916  Sterimol/B2: 3.82372  Sterimol/B3: 3.87269
  Sterimol/B4: 5.03207  Sterimol/L: 19.601 
 
 Surface and Volume Properties
  Accessible surface: 606.926  Positive charged surface: 339.644  Negative charged surface: 267.281  Volume: 320.75
  Hydrophobic surface: 438.116  Hydrophilic surface: 168.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.