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ASINEX-ZINC00410483

 MMsINC code: MMs00128443
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S(CC(=O)c1ccc(OCC)cc1)c1nnc(n1CC)C(C)C
InChI:   InChI=1/C17H23N3O2S/c1-5-20-16(12(3)4)18-19-17(20)23-11-15(21)13-7-9-14(10-8-13)22-6-2/h7-10,12H,5-6,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.70041  SlogP: 4.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026389  Sterimol/B1: 2.51539  Sterimol/B2: 2.54589  Sterimol/B3: 4.67662
  Sterimol/B4: 6.83974  Sterimol/L: 18.855 
 
 Surface and Volume Properties
  Accessible surface: 623.898  Positive charged surface: 396.242  Negative charged surface: 227.656  Volume: 330.625
  Hydrophobic surface: 436.609  Hydrophilic surface: 187.289
 
 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.