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APOLLO-ZINC01675002

 MMsINC code: MMs00049732
Type: Neutral
Formula: C5H6N2O2S
SMILES:   s1c(cnc1N)C(OC)=O
InChI:   InChI=1/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.56044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.181 g/mol  logS: -1.11178  SlogP: 0.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122529  Sterimol/B1: 2.37493  Sterimol/B2: 2.37517  Sterimol/B3: 2.74331
  Sterimol/B4: 4.49116  Sterimol/L: 11.2905 
 
 Surface and Volume Properties
  Accessible surface: 327.222  Positive charged surface: 221.553  Negative charged surface: 105.669  Volume: 133.25
  Hydrophobic surface: 184.989  Hydrophilic surface: 142.233
 
 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.