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ASINEX-ZINC01223033

MMsINC code: MMs00232067

Type: Neutral
Formula: C16H18N2O3S2
SMILES:   S1CCN(S(=O)(=O)c2ccc(OC)cc2)C1c1ccc(N)cc1
InChI:   InChI=1/C16H18N2O3S2/c1-21-14-6-8-15(9-7-14)23(19,20)18-10-11-22-16(18)12-2-4-13(17)5-3-12/h2-9,16H,10-11,17H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -3.85905  SlogP: 2.8092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874313  Sterimol/B1: 3.51821  Sterimol/B2: 4.2382  Sterimol/B3: 4.27821
  Sterimol/B4: 6.47896  Sterimol/L: 17.1261 
 
 Surface and Volume Properties
  Accessible surface: 564.225  Positive charged surface: 355.375  Negative charged surface: 208.85  Volume: 309.5
  Hydrophobic surface: 409.932  Hydrophilic surface: 154.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.