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ASINEX-ZINC00413625

 MMsINC code: MMs00130145
Type: Neutral
Formula: C15H24N2OS
SMILES:   s1cc(nc1NC(=O)CCC1CCCC1)C(C)(C)C
InChI:   InChI=1/C15H24N2OS/c1-15(2,3)12-10-19-14(16-12)17-13(18)9-8-11-6-4-5-7-11/h10-11H,4-9H2,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.436 g/mol  logS: -4.66023  SlogP: 4.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388418  Sterimol/B1: 2.38002  Sterimol/B2: 3.63811  Sterimol/B3: 4.05259
  Sterimol/B4: 4.86188  Sterimol/L: 17.6574 
 
 Surface and Volume Properties
  Accessible surface: 551.194  Positive charged surface: 388.859  Negative charged surface: 162.335  Volume: 287.5
  Hydrophobic surface: 435.595  Hydrophilic surface: 115.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.