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ASINEX-ZINC00194533

 MMsINC code: MMs00089496
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c(nnc1NC(=O)CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O2S/c1-23-15-10-8-14(9-11-15)17-20-21-18(24-17)19-16(22)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.97251  SlogP: 3.78497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019641  Sterimol/B1: 2.67295  Sterimol/B2: 3.61609  Sterimol/B3: 3.6183
  Sterimol/B4: 4.79347  Sterimol/L: 22.5413 
 
 Surface and Volume Properties
  Accessible surface: 621.55  Positive charged surface: 361.174  Negative charged surface: 260.376  Volume: 316.75
  Hydrophobic surface: 508.395  Hydrophilic surface: 113.155
 
 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.