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ASINEX-ZINC00306593

 MMsINC code: MMs00115143
Type: Neutral
Formula: C12H16N2O2S
SMILES:   s1cc(nc1N)C1CC(OC12CCCCC2)=O
InChI:   InChI=1/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -2.54971  SlogP: 2.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218532  Sterimol/B1: 2.44689  Sterimol/B2: 4.46554  Sterimol/B3: 4.48817
  Sterimol/B4: 5.06381  Sterimol/L: 11.4116 
 
 Surface and Volume Properties
  Accessible surface: 438.356  Positive charged surface: 277.264  Negative charged surface: 161.091  Volume: 229
  Hydrophobic surface: 293.346  Hydrophilic surface: 145.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.