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APOLLO-ZINC00153447

 MMsINC code: MMs00044029
Type: Neutral
Formula: C16H13NO3S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -4.09577  SlogP: 2.99922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137731  Sterimol/B1: 2.43326  Sterimol/B2: 4.72561  Sterimol/B3: 5.24737
  Sterimol/B4: 5.96723  Sterimol/L: 13.67 
 
 Surface and Volume Properties
  Accessible surface: 500.997  Positive charged surface: 236.278  Negative charged surface: 259.202  Volume: 267.625
  Hydrophobic surface: 366.392  Hydrophilic surface: 134.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.