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ASINEX-ZINC00422538

 MMsINC code: MMs00134359
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C1CCCCC1)C
InChI:   InChI=1/C18H23N3O2S/c1-13-19-20-18(21(13)15-6-4-3-5-7-15)24-12-17(22)14-8-10-16(23-2)11-9-14/h8-11,15H,3-7,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.11359  SlogP: 4.17082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349441  Sterimol/B1: 2.43636  Sterimol/B2: 3.62033  Sterimol/B3: 3.63267
  Sterimol/B4: 8.16118  Sterimol/L: 17.9037 
 
 Surface and Volume Properties
  Accessible surface: 609.477  Positive charged surface: 408.793  Negative charged surface: 200.684  Volume: 335.25
  Hydrophobic surface: 506.137  Hydrophilic surface: 103.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.