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ASINEX-ZINC04943560

 MMsINC code: MMs00408123
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cccc1C(=O)N(Cc1onc(n1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C18H19N3O2S/c1-18(2,3)21(17(22)14-10-7-11-24-14)12-15-19-16(20-23-15)13-8-5-4-6-9-13/h4-11H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.78007  SlogP: 4.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100533  Sterimol/B1: 1.969  Sterimol/B2: 3.4202  Sterimol/B3: 4.27228
  Sterimol/B4: 8.6919  Sterimol/L: 15.3509 
 
 Surface and Volume Properties
  Accessible surface: 554.269  Positive charged surface: 308.221  Negative charged surface: 246.048  Volume: 314.25
  Hydrophobic surface: 436.552  Hydrophilic surface: 117.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.