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ASINEX-ZINC00803059

 MMsINC code: MMs00171171
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C19H19N3O4S/c1-4-26-19(25)16-11(2)12(3)27-17(16)21-15(23)9-22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10H,4,9H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.12598  SlogP: 3.29594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554046  Sterimol/B1: 2.35184  Sterimol/B2: 3.03333  Sterimol/B3: 4.66711
  Sterimol/B4: 9.82707  Sterimol/L: 17.6361 
 
 Surface and Volume Properties
  Accessible surface: 656.981  Positive charged surface: 394.941  Negative charged surface: 262.039  Volume: 350.375
  Hydrophobic surface: 502.248  Hydrophilic surface: 154.733
 
 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.