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PUBCHEM-ZINC05138395

 MMsINC code: MMs03210384
Type: Neutral
Formula: C6H15NS
SMILES:   SC(CCCC)CN
InChI:   InChI=1/C6H15NS/c1-2-3-4-6(8)5-7/h6,8H,2-5,7H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.259 g/mol  logS: -1.82978  SlogP: 1.4337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10101  Sterimol/B1: 2.59553  Sterimol/B2: 3.09963  Sterimol/B3: 3.21342
  Sterimol/B4: 4.0704  Sterimol/L: 11.96 
 
 Surface and Volume Properties
  Accessible surface: 348.96  Positive charged surface: 261.385  Negative charged surface: 87.5752  Volume: 149.125
  Hydrophobic surface: 220.292  Hydrophilic surface: 128.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03210385
PUBCHEM-ZINC05138395