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APOLLO-ZINC00159594

 MMsINC code: MMs00045475
Type: Neutral
Formula: C5H5NOS
SMILES:   S=C(N)c1occc1
InChI:   InChI=1/C5H5NOS/c6-5(8)4-2-1-3-7-4/h1-3H,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.167 g/mol  logS: -2.44196  SlogP: 0.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288178  Sterimol/B1: 2.15136  Sterimol/B2: 3.21055  Sterimol/B3: 3.55277
  Sterimol/B4: 3.86938  Sterimol/L: 9.23366 
 
 Surface and Volume Properties
  Accessible surface: 291.799  Positive charged surface: 127.919  Negative charged surface: 163.88  Volume: 113.875
  Hydrophobic surface: 142.856  Hydrophilic surface: 148.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.