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ASINEX-ZINC00419512

 MMsINC code: MMs00132773
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CC(=O)N(C)C1CCCCC1)c1nc(ccn1)C
InChI:   InChI=1/C14H21N3OS/c1-11-8-9-15-14(16-11)19-10-13(18)17(2)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -3.76199  SlogP: 2.66822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435048  Sterimol/B1: 2.44636  Sterimol/B2: 3.62344  Sterimol/B3: 3.62513
  Sterimol/B4: 5.30734  Sterimol/L: 17.7738 
 
 Surface and Volume Properties
  Accessible surface: 541.782  Positive charged surface: 390.881  Negative charged surface: 150.901  Volume: 278
  Hydrophobic surface: 450.515  Hydrophilic surface: 91.267
 
 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.