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ASINEX-ZINC00273627

 MMsINC code: MMs00105332
Type: Neutral
Formula: C7H10N2O2S
SMILES:   s1cc(nc1N)CCC(OC)=O
InChI:   InChI=1/C7H10N2O2S/c1-11-6(10)3-2-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.46587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.05517  SlogP: 0.83087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370649  Sterimol/B1: 2.68942  Sterimol/B2: 3.09735  Sterimol/B3: 3.19182
  Sterimol/B4: 4.81196  Sterimol/L: 13.1198 
 
 Surface and Volume Properties
  Accessible surface: 390.783  Positive charged surface: 265.854  Negative charged surface: 124.929  Volume: 166.375
  Hydrophobic surface: 255.346  Hydrophilic surface: 135.437
 
 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.