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PUBCHEM-ZINC05138508

 MMsINC code: MMs03210513
Type: Neutral
Formula: C4H11NS
SMILES:   SCC(N)CC
InChI:   InChI=1/C4H11NS/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=9.09454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.205 g/mol  logS: -0.79934  SlogP: 0.6535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151269  Sterimol/B1: 2.67158  Sterimol/B2: 3.0833  Sterimol/B3: 3.15373
  Sterimol/B4: 3.52448  Sterimol/L: 9.90012 
 
 Surface and Volume Properties
  Accessible surface: 288.446  Positive charged surface: 202.122  Negative charged surface: 86.3235  Volume: 114.125
  Hydrophobic surface: 169.802  Hydrophilic surface: 118.644
 
 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


MMs03210514
PUBCHEM-ZINC05138508