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ALFAAESAR-ZINC02510198

 MMsINC code: MMs00023285
Type: Ionized
Formula: C7H10O4S2-2
SMILES:   S(C(C(=O)[O-])C)CSC(C(=O)[O-])C
InChI:   InChI=1/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t4-,5+

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Potential Energy
Epot(MMFF94)=51.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -2.4468  SlogP: -1.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891033  Sterimol/B1: 2.55256  Sterimol/B2: 3.10876  Sterimol/B3: 3.84073
  Sterimol/B4: 4.69669  Sterimol/L: 12.4614 
 
 Surface and Volume Properties
  Accessible surface: 405.788  Positive charged surface: 174.203  Negative charged surface: 231.584  Volume: 188.125
  Hydrophobic surface: 138.418  Hydrophilic surface: 267.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00023284
ALFAAESAR-ZINC02510198