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PUBCHEM-ZINC02043768

 MMsINC code: MMs02864155
Type: Neutral
Formula: C9H16O4S2
SMILES:   S(C(SCCC(O)=O)(C)C)CCC(O)=O
InChI:   InChI=1/C9H16O4S2/c1-9(2,14-5-3-7(10)11)15-6-4-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=7.15605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.355 g/mol  logS: -2.0402  SlogP: 2.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123802  Sterimol/B1: 2.11475  Sterimol/B2: 2.49478  Sterimol/B3: 4.12304
  Sterimol/B4: 7.61108  Sterimol/L: 12.3573 
 
 Surface and Volume Properties
  Accessible surface: 468.661  Positive charged surface: 278.865  Negative charged surface: 189.796  Volume: 228
  Hydrophobic surface: 189.094  Hydrophilic surface: 279.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02864156
PUBCHEM-ZINC02043768