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ASINEX-ZINC00410522

 MMsINC code: MMs00128477
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C17H17N3O2S/c1-3-20-16(14-9-10-22-12(14)2)18-19-17(20)23-11-15(21)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -6.52469  SlogP: 4.10782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371955  Sterimol/B1: 2.30279  Sterimol/B2: 2.48553  Sterimol/B3: 4.78349
  Sterimol/B4: 7.27107  Sterimol/L: 18.1707 
 
 Surface and Volume Properties
  Accessible surface: 580.788  Positive charged surface: 303.634  Negative charged surface: 277.154  Volume: 311
  Hydrophobic surface: 449.858  Hydrophilic surface: 130.93
 
 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.