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ASINEX-ZINC00328762

 MMsINC code: MMs00119323
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S=C(Nc1nc(ccc1)C)NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H17N3O3S/c1-10-5-4-6-14(17-10)18-16(23)19-15(20)11-7-8-12(21-2)13(9-11)22-3/h4-9H,1-3H3,(H2,17,18,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.28563  SlogP: 2.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00561861  Sterimol/B1: 2.40876  Sterimol/B2: 2.51245  Sterimol/B3: 3.32398
  Sterimol/B4: 6.58397  Sterimol/L: 18.0723 
 
 Surface and Volume Properties
  Accessible surface: 584.731  Positive charged surface: 396.428  Negative charged surface: 188.303  Volume: 305.25
  Hydrophobic surface: 453.055  Hydrophilic surface: 131.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.