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ACROSORGANICS-ZINC00388076

 MMsINC code: MMs00006830
Type: Neutral
Formula: C8H7NS
SMILES:   s1c2c(nc1C)cccc2
InChI:   InChI=1/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.06228  SlogP: 2.60472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141348  Sterimol/B1: 2.1927  Sterimol/B2: 2.51212  Sterimol/B3: 3.86583
  Sterimol/B4: 3.99489  Sterimol/L: 10.6851 
 
 Surface and Volume Properties
  Accessible surface: 327.008  Positive charged surface: 172.124  Negative charged surface: 154.884  Volume: 143
  Hydrophobic surface: 303.983  Hydrophilic surface: 23.025
 
 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.