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ASINEX-ZINC00421850

 MMsINC code: MMs00133967
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C17H21N3O2S/c1-12-6-5-7-13(10-12)16-19-20-17(22-16)23-11-15(21)18-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -7.09268  SlogP: 3.58602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175364  Sterimol/B1: 2.19877  Sterimol/B2: 2.93177  Sterimol/B3: 3.60137
  Sterimol/B4: 5.99055  Sterimol/L: 20.9025 
 
 Surface and Volume Properties
  Accessible surface: 616.294  Positive charged surface: 385.127  Negative charged surface: 231.167  Volume: 316.875
  Hydrophobic surface: 469.988  Hydrophilic surface: 146.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.