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ASINEX-ZINC04848675

 MMsINC code: MMs00379055
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)N(C(C)C)C(C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C18H23N3O2S/c1-12(2)21(13(3)4)17(23)11-24-18-19-15(10-16(22)20-18)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.15656  SlogP: 2.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633629  Sterimol/B1: 2.87906  Sterimol/B2: 4.25933  Sterimol/B3: 4.4745
  Sterimol/B4: 7.33237  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 574.821  Positive charged surface: 316.497  Negative charged surface: 258.324  Volume: 335
  Hydrophobic surface: 363.68  Hydrophilic surface: 211.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.