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IFLAB-ZINC01020411

 MMsINC code: MMs01982966
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1oc2c(cc(cc2)C)c1C
InChI:   InChI=1/C18H18N2O4S/c1-11-3-8-16-15(9-11)12(2)17(24-16)18(21)20-10-13-4-6-14(7-5-13)25(19,22)23/h3-9H,10H2,1-2H3,(H,20,21)(H2,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.75816  SlogP: 2.89344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310392  Sterimol/B1: 3.40733  Sterimol/B2: 3.62032  Sterimol/B3: 3.62229
  Sterimol/B4: 6.29581  Sterimol/L: 19.4801 
 
 Surface and Volume Properties
  Accessible surface: 618.805  Positive charged surface: 350.707  Negative charged surface: 262.191  Volume: 323.75
  Hydrophobic surface: 434.825  Hydrophilic surface: 183.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01982967
IFLAB-ZINC01020411