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PUBCHEM-ZINC05378687

 MMsINC code: MMs03251515
Type: Neutral
Formula: C7H10O5S
SMILES:   S(O)(=O)(=O)CCCC#COC(=O)C
InChI:   InChI=1/C7H10O5S/c1-7(8)12-5-3-2-4-6-13(9,10)11/h2,4,6H2,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=1.88619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.218 g/mol  logS: -1.00298  SlogP: -0.387292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027346  Sterimol/B1: 2.77344  Sterimol/B2: 3.04677  Sterimol/B3: 3.04758
  Sterimol/B4: 3.56304  Sterimol/L: 15.3766 
 
 Surface and Volume Properties
  Accessible surface: 420.12  Positive charged surface: 242.319  Negative charged surface: 177.801  Volume: 172.25
  Hydrophobic surface: 238.443  Hydrophilic surface: 181.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03251516
PUBCHEM-ZINC05378687