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APOLLO-ZINC02170061

 MMsINC code: MMs00051023
Type: Neutral
Formula: C15H13NO3S
SMILES:   S(=O)(=O)(\C(=C\OCC)\C#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H13NO3S/c1-2-19-11-15(10-16)20(17,18)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,2H2,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -4.46701  SlogP: 3.01498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872226  Sterimol/B1: 2.77091  Sterimol/B2: 3.55082  Sterimol/B3: 5.50059
  Sterimol/B4: 5.94368  Sterimol/L: 15.4055 
 
 Surface and Volume Properties
  Accessible surface: 515.417  Positive charged surface: 260.236  Negative charged surface: 246.313  Volume: 262.25
  Hydrophobic surface: 368.643  Hydrophilic surface: 146.774
 
 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.