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ACROSORGANICS-ZINC03860583

 MMsINC code: MMs00015478
Type: Neutral
Formula: C5H5NS
SMILES:   S=C1NC=CC=C1
InChI:   InChI=1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: -1.9253  SlogP: 0.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61059e-06  Sterimol/B1: 2.33187  Sterimol/B2: 2.33413  Sterimol/B3: 2.4397
  Sterimol/B4: 4.78439  Sterimol/L: 9.3417 
 
 Surface and Volume Properties
  Accessible surface: 269.968  Positive charged surface: 113.078  Negative charged surface: 156.889  Volume: 107.25
  Hydrophobic surface: 165.034  Hydrophilic surface: 104.934
 
 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.