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ASINEX-ZINC00884828

 MMsINC code: MMs00207575
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1C)-c1nnc(OCC)c2c1cccc2
InChI:   InChI=1/C19H21N3O3S/c1-5-25-19-16-9-7-6-8-15(16)18(20-21-19)14-11-10-13(2)17(12-14)26(23,24)22(3)4/h6-12H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -5.1555  SlogP: 3.25422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336661  Sterimol/B1: 2.5553  Sterimol/B2: 2.8853  Sterimol/B3: 4.07626
  Sterimol/B4: 8.70552  Sterimol/L: 16.9777 
 
 Surface and Volume Properties
  Accessible surface: 620.209  Positive charged surface: 385.201  Negative charged surface: 222.223  Volume: 343.25
  Hydrophobic surface: 497.801  Hydrophilic surface: 122.408
 
 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.