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COMBIBLOCK-ZINC02527711

 MMsINC code: MMs01120294
Type: Neutral
Formula: C4H5NOS
SMILES:   s1cc(nc1)CO
InChI:   InChI=1/C4H5NOS/c6-1-4-2-7-3-5-4/h2-3,6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.156 g/mol  logS: -0.17845  SlogP: 0.9018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036713  Sterimol/B1: 2.31479  Sterimol/B2: 2.3732  Sterimol/B3: 2.37691
  Sterimol/B4: 3.92802  Sterimol/L: 9.17344 
 
 Surface and Volume Properties
  Accessible surface: 267.591  Positive charged surface: 164.827  Negative charged surface: 102.763  Volume: 101.75
  Hydrophobic surface: 162.591  Hydrophilic surface: 105
 
 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.