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ASINEX-ZINC04986529

 MMsINC code: MMs00423255
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1cccc1C1=NN(CC(=O)Nc2ccc(OCC)cc2)C(=O)C=C1
InChI:   InChI=1/C18H17N3O3S/c1-2-24-14-7-5-13(6-8-14)19-17(22)12-21-18(23)10-9-15(20-21)16-4-3-11-25-16/h3-11H,2,12H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.79841  SlogP: 2.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525171  Sterimol/B1: 3.11991  Sterimol/B2: 3.72377  Sterimol/B3: 4.42825
  Sterimol/B4: 6.72756  Sterimol/L: 19.1528 
 
 Surface and Volume Properties
  Accessible surface: 627.386  Positive charged surface: 348.744  Negative charged surface: 278.642  Volume: 325.75
  Hydrophobic surface: 504.109  Hydrophilic surface: 123.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.