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MAYBRIDGE-ZINC00162037

 MMsINC code: MMs02144360
Type: Neutral
Formula: C9H9NS
SMILES:   S=C1NCCc2c1cccc2
InChI:   InChI=1/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.94984  SlogP: 1.50777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572342  Sterimol/B1: 2.92158  Sterimol/B2: 2.92585  Sterimol/B3: 3.18166
  Sterimol/B4: 6.32618  Sterimol/L: 9.79111 
 
 Surface and Volume Properties
  Accessible surface: 344.548  Positive charged surface: 193.032  Negative charged surface: 151.517  Volume: 159.75
  Hydrophobic surface: 247.415  Hydrophilic surface: 97.133
 
 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.