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NCID-ZINC01715414

 MMsINC code: MMs02341280
Type: Neutral
Formula: C5H8NS+
SMILES:   s1cc([n+](c1)C)C
InChI:   InChI=1/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: -0.43752  SlogP: 1.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854075  Sterimol/B1: 2.18948  Sterimol/B2: 2.33918  Sterimol/B3: 2.51222
  Sterimol/B4: 5.78825  Sterimol/L: 7.80195 
 
 Surface and Volume Properties
  Accessible surface: 283.288  Positive charged surface: 186.589  Negative charged surface: 96.6986  Volume: 113.375
  Hydrophobic surface: 239.283  Hydrophilic surface: 44.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.