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NCID-ZINC04522277

 MMsINC code: MMs02389068
Type: Neutral
Formula: C7H9NS
SMILES:   SCCc1ncccc1
InChI:   InChI=1/C7H9NS/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.222 g/mol  logS: -1.30315  SlogP: 1.55387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656331  Sterimol/B1: 2.54001  Sterimol/B2: 2.8491  Sterimol/B3: 3.41345
  Sterimol/B4: 4.79193  Sterimol/L: 11.363 
 
 Surface and Volume Properties
  Accessible surface: 333.829  Positive charged surface: 209.512  Negative charged surface: 124.317  Volume: 141.5
  Hydrophobic surface: 271.711  Hydrophilic surface: 62.118
 
 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.