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PUBCHEM-ZINC05298706

 MMsINC code: MMs03235380
Type: Neutral
Formula: C10H23NS
SMILES:   SCCN(CC(C)C)CC(C)C
InChI:   InChI=1/C10H23NS/c1-9(2)7-11(5-6-12)8-10(3)4/h9-10,12H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.367 g/mol  logS: -1.93839  SlogP: 2.5302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233527  Sterimol/B1: 2.25096  Sterimol/B2: 2.67264  Sterimol/B3: 4.46742
  Sterimol/B4: 7.26451  Sterimol/L: 11.3517 
 
 Surface and Volume Properties
  Accessible surface: 428.024  Positive charged surface: 299.586  Negative charged surface: 128.438  Volume: 218
  Hydrophobic surface: 300.43  Hydrophilic surface: 127.594
 
 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.