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ACROSORGANICS-ZINC00150863

 MMsINC code: MMs00004538
Type: Neutral
Formula: C5H7NS
SMILES:   s1cc(nc1C)C
InChI:   InChI=1/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.184 g/mol  logS: -0.56019  SlogP: 1.75994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470653  Sterimol/B1: 2.37462  Sterimol/B2: 2.43829  Sterimol/B3: 2.5121
  Sterimol/B4: 4.71525  Sterimol/L: 9.3648 
 
 Surface and Volume Properties
  Accessible surface: 290.43  Positive charged surface: 157.52  Negative charged surface: 132.911  Volume: 111.25
  Hydrophobic surface: 277.718  Hydrophilic surface: 12.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.