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OTAVA-ZINC04289717

 MMsINC code: MMs02583284
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H17NO4S/c1-11-8-9-12(2)15(10-11)22(19,20)17-14-7-5-4-6-13(14)16(18)21-3/h4-10,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.06284  SlogP: 2.89084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894874  Sterimol/B1: 3.66038  Sterimol/B2: 3.9271  Sterimol/B3: 4.15676
  Sterimol/B4: 6.74148  Sterimol/L: 15.6647 
 
 Surface and Volume Properties
  Accessible surface: 537.226  Positive charged surface: 315.236  Negative charged surface: 221.989  Volume: 287.875
  Hydrophobic surface: 440.433  Hydrophilic surface: 96.793
 
 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.