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OTAVA-ZINC05234536

 MMsINC code: MMs02589646
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C18H15NO4S/c1-12-6-7-14-11-15(9-8-13(14)10-12)24(22,23)19-17-5-3-2-4-16(17)18(20)21/h2-11,19H,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -5.36792  SlogP: 3.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208663  Sterimol/B1: 3.4092  Sterimol/B2: 3.95659  Sterimol/B3: 5.12977
  Sterimol/B4: 6.14289  Sterimol/L: 13.8166 
 
 Surface and Volume Properties
  Accessible surface: 542.186  Positive charged surface: 280.05  Negative charged surface: 253.145  Volume: 300.875
  Hydrophobic surface: 385.93  Hydrophilic surface: 156.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02589647
OTAVA-ZINC05234536