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ALFAAESAR-ZINC01702289

 MMsINC code: MMs00021990
Type: Neutral
Formula: C4H9NS
SMILES:   S=C(N(C)C)C
InChI:   InChI=1/C4H9NS/c1-4(6)5(2)3/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.189 g/mol  logS: -1.13638  SlogP: 0.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118346  Sterimol/B1: 2.52486  Sterimol/B2: 2.5813  Sterimol/B3: 3.65196
  Sterimol/B4: 4.49907  Sterimol/L: 8.16358 
 
 Surface and Volume Properties
  Accessible surface: 277.355  Positive charged surface: 195.02  Negative charged surface: 82.3356  Volume: 108.875
  Hydrophobic surface: 210.731  Hydrophilic surface: 66.624
 
 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.