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APOLLO-ZINC00162015

MMsINC code: MMs00046493

Type: Neutral
Formula: C8H7NO2S
SMILES:   S1(=O)(=O)C=Cc2c1cc(N)cc2
InChI:   InChI=1/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.64142  SlogP: 1.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303784  Sterimol/B1: 3.01169  Sterimol/B2: 3.06443  Sterimol/B3: 3.06772
  Sterimol/B4: 5.04426  Sterimol/L: 10.879 
 
 Surface and Volume Properties
  Accessible surface: 340.452  Positive charged surface: 165.238  Negative charged surface: 175.214  Volume: 151.25
  Hydrophobic surface: 200.773  Hydrophilic surface: 139.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.