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PUBCHEM-ZINC05138476

 MMsINC code: MMs03210477
Type: Neutral
Formula: C4H11NS
SMILES:   SC(CC)CN
InChI:   InChI=1/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=13.6862 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: 0.187124  Sterimol/B1: 2.50435  Sterimol/B2: 2.78928  Sterimol/B3: 3.19997
  Sterimol/B4: 4.16301  Sterimol/L: 9.4542 
 
 Surface and Volume Properties
  Accessible surface: 288.365  Positive charged surface: 206.112  Negative charged surface: 82.2527  Volume: 113.75
  Hydrophobic surface: 160.087  Hydrophilic surface: 128.278
 
 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


MMs03210478
PUBCHEM-ZINC05138476