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IBS-ZINC02305156

 MMsINC code: MMs01828249
Type: Neutral
Formula: C7H14O4S2
SMILES:   S(=O)(=O)(CCSC(C(O)=O)C)CC
InChI:   InChI=1/C7H14O4S2/c1-3-13(10,11)5-4-12-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=15.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.317 g/mol  logS: -1.34385  SlogP: 0.6274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473321  Sterimol/B1: 3.0724  Sterimol/B2: 3.30791  Sterimol/B3: 3.47195
  Sterimol/B4: 3.48858  Sterimol/L: 15.0392 
 
 Surface and Volume Properties
  Accessible surface: 431.67  Positive charged surface: 246.42  Negative charged surface: 185.25  Volume: 193.625
  Hydrophobic surface: 209.124  Hydrophilic surface: 222.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01828250
IBS-ZINC02305156