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ENAMINE-ZINC02627004

 MMsINC code: MMs01259495
Type: Neutral
Formula: C19H16N2O3S2
SMILES:   s1cccc1S(=O)(=O)N(Cc1ccc(cc1)C#N)c1ccccc1OC
InChI:   InChI=1/C19H16N2O3S2/c1-24-18-6-3-2-5-17(18)21(26(22,23)19-7-4-12-25-19)14-16-10-8-15(13-20)9-11-16/h2-12H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.25652  SlogP: 4.29028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135239  Sterimol/B1: 2.3574  Sterimol/B2: 4.61845  Sterimol/B3: 5.29502
  Sterimol/B4: 6.88168  Sterimol/L: 16.5632 
 
 Surface and Volume Properties
  Accessible surface: 576.56  Positive charged surface: 303.027  Negative charged surface: 273.533  Volume: 344.25
  Hydrophobic surface: 451.12  Hydrophilic surface: 125.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.