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NCID-ZINC05112946

 MMsINC code: MMs02442545
Type: Neutral
Formula: C6H10O4S
SMILES:   SCC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C6H10O4S/c7-5(8)2-1-4(3-11)6(9)10/h4,11H,1-3H2,(H,7,8)(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=2.81152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: -0.41085  SlogP: 0.4818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905361  Sterimol/B1: 2.56827  Sterimol/B2: 3.17035  Sterimol/B3: 4.12563
  Sterimol/B4: 4.90606  Sterimol/L: 10.6555 
 
 Surface and Volume Properties
  Accessible surface: 358.54  Positive charged surface: 212.945  Negative charged surface: 145.596  Volume: 153.25
  Hydrophobic surface: 127.194  Hydrophilic surface: 231.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02442546
NCID-ZINC05112946