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ASINEX-ZINC01341137

 MMsINC code: MMs00239913
Type: Neutral
Formula: C15H24N2OS
SMILES:   s1cc(nc1NC(=O)CC1CCCCC1)C(C)(C)C
InChI:   InChI=1/C15H24N2OS/c1-15(2,3)12-10-19-14(16-12)17-13(18)9-11-7-5-4-6-8-11/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)=41.6239 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: 0.0414782  Sterimol/B1: 2.35174  Sterimol/B2: 3.25565  Sterimol/B3: 4.32733
  Sterimol/B4: 4.84086  Sterimol/L: 16.796 
 
 Surface and Volume Properties
  Accessible surface: 537.15  Positive charged surface: 381.574  Negative charged surface: 155.576  Volume: 284.5
  Hydrophobic surface: 430.855  Hydrophilic surface: 106.295
 
 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.