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ASINEX-ZINC00413617

 MMsINC code: MMs00130142
Type: Neutral
Formula: C14H22N2OS
SMILES:   s1cc(nc1NC(=O)C1CCCCC1)C(C)(C)C
InChI:   InChI=1/C14H22N2OS/c1-14(2,3)11-9-18-13(15-11)16-12(17)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -3.83156  SlogP: 3.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484371  Sterimol/B1: 2.08882  Sterimol/B2: 3.30344  Sterimol/B3: 4.71846
  Sterimol/B4: 4.81865  Sterimol/L: 15.9382 
 
 Surface and Volume Properties
  Accessible surface: 512.72  Positive charged surface: 354.105  Negative charged surface: 158.615  Volume: 269
  Hydrophobic surface: 407.159  Hydrophilic surface: 105.561
 
 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.