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ASINEX-ZINC00386139

 MMsINC code: MMs00128055
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CCC(=O)N1CCCCC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H21N3OS/c1-11-10-12(2)16-14(15-11)19-9-6-13(18)17-7-4-3-5-8-17/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -3.24031  SlogP: 2.58814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252279  Sterimol/B1: 1.969  Sterimol/B2: 2.95338  Sterimol/B3: 3.08335
  Sterimol/B4: 6.84343  Sterimol/L: 17.0867 
 
 Surface and Volume Properties
  Accessible surface: 551.15  Positive charged surface: 390.873  Negative charged surface: 160.277  Volume: 279.625
  Hydrophobic surface: 460.466  Hydrophilic surface: 90.684
 
 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.