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NCID-ZINC01762897

 MMsINC code: MMs02368240
Type: Neutral
Formula: C5H13NOS2
SMILES:   S(CC(N)CO)CSC
InChI:   InChI=1/C5H13NOS2/c1-8-4-9-3-5(6)2-7/h5,7H,2-4,6H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.297 g/mol  logS: -0.76862  SlogP: 0.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991495  Sterimol/B1: 2.44562  Sterimol/B2: 2.77692  Sterimol/B3: 3.62995
  Sterimol/B4: 4.16123  Sterimol/L: 12.1715 
 
 Surface and Volume Properties
  Accessible surface: 369.449  Positive charged surface: 250.743  Negative charged surface: 118.706  Volume: 160.125
  Hydrophobic surface: 195.432  Hydrophilic surface: 174.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02368241
NCID-ZINC01762897