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PUBCHEM-ZINC05369015

 MMsINC code: MMs03249593
Type: Ionized
Formula: C7H10O4S2-2
SMILES:   S(CCCSCC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2

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Potential Energy
Epot(MMFF94)=46.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -2.28865  SlogP: -1.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417276  Sterimol/B1: 2.31892  Sterimol/B2: 2.95202  Sterimol/B3: 2.95429
  Sterimol/B4: 3.32863  Sterimol/L: 15.4175 
 
 Surface and Volume Properties
  Accessible surface: 433.459  Positive charged surface: 198.184  Negative charged surface: 235.275  Volume: 188.75
  Hydrophobic surface: 175.826  Hydrophilic surface: 257.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03249592
PUBCHEM-ZINC05369015