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NCID-ZINC01671802

 MMsINC code: MMs02307905
Type: Neutral
Formula: C7H9NS
SMILES:   S(CC)c1ncccc1
InChI:   InChI=1/C7H9NS/c1-2-9-7-5-3-4-6-8-7/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.222 g/mol  logS: -1.78661  SlogP: 2.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234479  Sterimol/B1: 2.37469  Sterimol/B2: 2.3758  Sterimol/B3: 3.77733
  Sterimol/B4: 4.05252  Sterimol/L: 11.2357 
 
 Surface and Volume Properties
  Accessible surface: 335.96  Positive charged surface: 219.374  Negative charged surface: 116.586  Volume: 144.625
  Hydrophobic surface: 266.031  Hydrophilic surface: 69.929
 
 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.