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ACROSORGANICS-ZINC00164729

 MMsINC code: MMs00006259
Type: Neutral
Formula: C9H9NS
SMILES:   S=C=Nc1c(cccc1C)C
InChI:   InChI=1/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.88941  SlogP: 3.03774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0953802  Sterimol/B1: 2.52513  Sterimol/B2: 4.1393  Sterimol/B3: 5.36104
  Sterimol/B4: 5.37821  Sterimol/L: 9.52018 
 
 Surface and Volume Properties
  Accessible surface: 359.517  Positive charged surface: 170.768  Negative charged surface: 188.749  Volume: 167
  Hydrophobic surface: 259.288  Hydrophilic surface: 100.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.