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NCID-ZINC05339323

 MMsINC code: MMs02452393
Type: Neutral
Formula: C13H20O7S
SMILES:   S(OCC(O)C(O)C(O)C(O)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H20O7S/c1-8-3-5-10(6-4-8)21(18,19)20-7-11(15)13(17)12(16)9(2)14/h3-6,9,11-17H,7H2,1-2H3/t9-,11+,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=93.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.362 g/mol  logS: -1.7711  SlogP: -0.83618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624722  Sterimol/B1: 2.3278  Sterimol/B2: 3.18291  Sterimol/B3: 3.69983
  Sterimol/B4: 7.75256  Sterimol/L: 15.7923 
 
 Surface and Volume Properties
  Accessible surface: 543.514  Positive charged surface: 321.067  Negative charged surface: 222.447  Volume: 278.375
  Hydrophobic surface: 318.259  Hydrophilic surface: 225.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.