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ASINEX-ZINC02364296

 MMsINC code: MMs00270292
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1ccnc1NC(=O)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C18H17N3O3S/c22-15(20-18-19-9-10-25-18)11-5-7-12(8-6-11)21-16(23)13-3-1-2-4-14(13)17(21)24/h5-10,13-14H,1-4H2,(H,19,20,22)/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.55427  SlogP: 3.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305665  Sterimol/B1: 2.47131  Sterimol/B2: 3.32461  Sterimol/B3: 3.66409
  Sterimol/B4: 5.70829  Sterimol/L: 18.6371 
 
 Surface and Volume Properties
  Accessible surface: 567.118  Positive charged surface: 339.887  Negative charged surface: 227.231  Volume: 314.125
  Hydrophobic surface: 444.905  Hydrophilic surface: 122.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.