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OTAVA-ZINC04809179

 MMsINC code: MMs02586239
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C18H21NO4S/c1-11-10-12(2)14(4)17(13(11)3)24(21,22)19-16-8-6-15(7-9-16)18(20)23-5/h6-10,19H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.69723  SlogP: 3.50768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153641  Sterimol/B1: 2.45179  Sterimol/B2: 4.88653  Sterimol/B3: 5.93242
  Sterimol/B4: 6.6468  Sterimol/L: 14.734 
 
 Surface and Volume Properties
  Accessible surface: 567.71  Positive charged surface: 344.094  Negative charged surface: 223.616  Volume: 319.5
  Hydrophobic surface: 461.722  Hydrophilic surface: 105.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.