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OTAVA-ZINC05516136

 MMsINC code: MMs02599083
Type: Neutral
Formula: C20H16N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1cc2c3c(cccc3c1)C(=O)NC2=O
InChI:   InChI=1/C20H16N2O4S/c1-11-6-7-12(2)17(8-11)22-27(25,26)14-9-13-4-3-5-15-18(13)16(10-14)20(24)21-19(15)23/h3-10,22H,1-2H3,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -6.21483  SlogP: 3.14104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193324  Sterimol/B1: 2.52638  Sterimol/B2: 4.37196  Sterimol/B3: 4.88858
  Sterimol/B4: 7.39856  Sterimol/L: 13.0079 
 
 Surface and Volume Properties
  Accessible surface: 563.794  Positive charged surface: 284.122  Negative charged surface: 268.33  Volume: 331.375
  Hydrophobic surface: 380.452  Hydrophilic surface: 183.342
 
 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: no related molecules available.