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OTAVA-ZINC05196672

 MMsINC code: MMs02589056
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO4S/c21-19(22)13-18(15-7-2-1-3-8-15)20-25(23,24)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18,20H,13H2,(H,21,22)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.7464  SlogP: 3.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151007  Sterimol/B1: 3.24795  Sterimol/B2: 4.33285  Sterimol/B3: 5.18461
  Sterimol/B4: 5.93137  Sterimol/L: 15.5638 
 
 Surface and Volume Properties
  Accessible surface: 561.908  Positive charged surface: 301.208  Negative charged surface: 254.407  Volume: 318.75
  Hydrophobic surface: 423.294  Hydrophilic surface: 138.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02589057
OTAVA-ZINC05196672