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ASINEX-ZINC01326939

 MMsINC code: MMs00235619
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(cc3)C)CC1)cccc2
InChI:   InChI=1/C19H20N2O2S2/c1-14-6-8-16(9-7-14)25(22,23)21-12-10-15(11-13-21)19-20-17-4-2-3-5-18(17)24-19/h2-9,15H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.5456  SlogP: 4.17302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963316  Sterimol/B1: 1.969  Sterimol/B2: 3.62388  Sterimol/B3: 3.62542
  Sterimol/B4: 8.73111  Sterimol/L: 15.9848 
 
 Surface and Volume Properties
  Accessible surface: 602.017  Positive charged surface: 344.255  Negative charged surface: 257.762  Volume: 342.875
  Hydrophobic surface: 523.518  Hydrophilic surface: 78.499
 
 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.