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PUBCHEM-ZINC04831613

 MMsINC code: MMs03177304
Type: Neutral
Formula: C5H7NO2S3
SMILES:   S1SC(=S)C(C(OC)=O)C1N
InChI:   InChI=1/C5H7NO2S3/c1-8-4(7)2-3(6)10-11-5(2)9/h2-3H,6H2,1H3/t2-,3+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.314 g/mol  logS: -3.21239  SlogP: 0.7828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162891  Sterimol/B1: 3.33632  Sterimol/B2: 3.35549  Sterimol/B3: 3.72635
  Sterimol/B4: 5.89297  Sterimol/L: 9.72278 
 
 Surface and Volume Properties
  Accessible surface: 359.409  Positive charged surface: 183.071  Negative charged surface: 176.337  Volume: 161.25
  Hydrophobic surface: 172.907  Hydrophilic surface: 186.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03177305
PUBCHEM-ZINC04831613