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ENAMINE-ZINC03277946

 MMsINC code: MMs01346278
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(CC(O)=O)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1Cc1ccccc1
InChI:   InChI=1/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/b17-11+

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Potential Energy
Epot(MMFF94)=78.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -5.48927  SlogP: 3.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868291  Sterimol/B1: 2.76739  Sterimol/B2: 5.15014  Sterimol/B3: 6.00814
  Sterimol/B4: 6.47517  Sterimol/L: 17.3634 
 
 Surface and Volume Properties
  Accessible surface: 647.816  Positive charged surface: 405.677  Negative charged surface: 242.139  Volume: 349.75
  Hydrophobic surface: 480.895  Hydrophilic surface: 166.921
 
 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


MMs01346279
ENAMINE-ZINC03277946