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NCID-ZINC01651548

 MMsINC code: MMs02290909
Type: Neutral
Formula: C5H11NO3S2
SMILES:   S(SCCO)CC(N)C(O)=O
InChI:   InChI=1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.279 g/mol  logS: -1.17088  SlogP: -0.228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798317  Sterimol/B1: 3.05577  Sterimol/B2: 3.36937  Sterimol/B3: 3.44009
  Sterimol/B4: 3.80831  Sterimol/L: 12.6796 
 
 Surface and Volume Properties
  Accessible surface: 373.685  Positive charged surface: 231.659  Negative charged surface: 142.026  Volume: 165.375
  Hydrophobic surface: 127.862  Hydrophilic surface: 245.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.