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ACROSORGANICS-ZINC00388065

 MMsINC code: MMs00006820
Type: Neutral
Formula: C9H9NS
SMILES:   s1c2c(nc1C)cc(cc2)C
InChI:   InChI=1/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.5362  SlogP: 2.91314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197663  Sterimol/B1: 2.18807  Sterimol/B2: 2.51219  Sterimol/B3: 2.58752
  Sterimol/B4: 5.31365  Sterimol/L: 11.7225 
 
 Surface and Volume Properties
  Accessible surface: 359.703  Positive charged surface: 195.238  Negative charged surface: 164.465  Volume: 159.25
  Hydrophobic surface: 336.09  Hydrophilic surface: 23.613
 
 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.