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PUBCHEM-ZINC05298772

 MMsINC code: MMs03235414
Type: Neutral
Formula: C10H23NS
SMILES:   SCCN(CCCC)CCCC
InChI:   InChI=1/C10H23NS/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.367 g/mol  logS: -2.56529  SlogP: 2.8184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881982  Sterimol/B1: 2.59088  Sterimol/B2: 2.75438  Sterimol/B3: 3.54054
  Sterimol/B4: 8.34115  Sterimol/L: 13.2666 
 
 Surface and Volume Properties
  Accessible surface: 469.331  Positive charged surface: 350.422  Negative charged surface: 118.909  Volume: 220.625
  Hydrophobic surface: 368.952  Hydrophilic surface: 100.379
 
 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.