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NCID-ZINC01591286

 MMsINC code: MMs02246007
Type: Neutral
Formula: C6H13NS
SMILES:   S=C(N(CC)CC)C
InChI:   InChI=1/C6H13NS/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.243 g/mol  logS: -1.7908  SlogP: 1.6755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204705  Sterimol/B1: 2.47664  Sterimol/B2: 3.69856  Sterimol/B3: 4.05063
  Sterimol/B4: 4.75407  Sterimol/L: 8.97389 
 
 Surface and Volume Properties
  Accessible surface: 322.697  Positive charged surface: 206.531  Negative charged surface: 116.166  Volume: 144.875
  Hydrophobic surface: 219.724  Hydrophilic surface: 102.973
 
 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.