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ASINEX-ZINC04207127

 MMsINC code: MMs00317740
Type: Ionized
Formula: C6H9O4S2-
SMILES:   S(CC(=O)[O-])C1CCS(=O)(=O)C1
InChI:   InChI=1/C6H10O4S2/c7-6(8)3-11-5-1-2-12(9,10)4-5/h5H,1-4H2,(H,7,8)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: -1.30049  SlogP: -1.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113853  Sterimol/B1: 2.51981  Sterimol/B2: 2.61102  Sterimol/B3: 3.57206
  Sterimol/B4: 4.7674  Sterimol/L: 11.2874 
 
 Surface and Volume Properties
  Accessible surface: 363.337  Positive charged surface: 160.241  Negative charged surface: 203.096  Volume: 163.75
  Hydrophobic surface: 161.92  Hydrophilic surface: 201.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00317739
ASINEX-ZINC04207127