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ASINEX-ZINC00149876

 MMsINC code: MMs00082799
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C
InChI:   InChI=1/C17H17N3O3S/c1-10-11(2)24-16-15(10)17(22)20(9-18-16)8-14(21)19-12-6-4-5-7-13(12)23-3/h4-7,9H,8H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.46742  SlogP: 3.12784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103601  Sterimol/B1: 2.1432  Sterimol/B2: 4.03942  Sterimol/B3: 4.56685
  Sterimol/B4: 6.51888  Sterimol/L: 16.9251 
 
 Surface and Volume Properties
  Accessible surface: 584.878  Positive charged surface: 369.649  Negative charged surface: 215.229  Volume: 312.75
  Hydrophobic surface: 479.381  Hydrophilic surface: 105.497
 
 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.