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VITASM-ZINC04704800

 MMsINC code: MMs03959143
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(O)=O)C)\C(=O)N(C(C)C)C1=O
InChI:   InChI=1/C20H20N2O4S/c1-11(2)21-18(23)17(27-20(21)26)10-15-9-12(3)22(13(15)4)16-7-5-14(6-8-16)19(24)25/h5-11H,1-4H3,(H,24,25)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.39636  SlogP: 4.23704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641742  Sterimol/B1: 2.24735  Sterimol/B2: 2.39319  Sterimol/B3: 5.76764
  Sterimol/B4: 6.97248  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 630.494  Positive charged surface: 353.423  Negative charged surface: 277.071  Volume: 356.75
  Hydrophobic surface: 394.25  Hydrophilic surface: 236.244
 
 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


MMs03959144
VITASM-ZINC04704800