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NCID-ZINC01670901

 MMsINC code: MMs02306909
Type: Neutral
Formula: C7H10O4S3
SMILES:   S(C(C(O)=O)C)C(SC(C(O)=O)C)=S
InChI:   InChI=1/C7H10O4S3/c1-3(5(8)9)13-7(12)14-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.351 g/mol  logS: -3.91695  SlogP: 1.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115109  Sterimol/B1: 2.93188  Sterimol/B2: 3.06062  Sterimol/B3: 4.12051
  Sterimol/B4: 4.5733  Sterimol/L: 12.4338 
 
 Surface and Volume Properties
  Accessible surface: 424.08  Positive charged surface: 204.767  Negative charged surface: 219.313  Volume: 203.375
  Hydrophobic surface: 130.419  Hydrophilic surface: 293.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02306910
NCID-ZINC01670901