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NCID-ZINC04428769

 MMsINC code: MMs02387018
Type: Neutral
Formula: C13H18O7S
SMILES:   S(=O)(=O)(C1OC(CO)C(O)C(O)C1O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=117.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.346 g/mol  logS: -1.36154  SlogP: -1.43138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133074  Sterimol/B1: 3.5133  Sterimol/B2: 3.54532  Sterimol/B3: 3.7593
  Sterimol/B4: 5.64593  Sterimol/L: 13.8277 
 
 Surface and Volume Properties
  Accessible surface: 495.529  Positive charged surface: 319.818  Negative charged surface: 175.711  Volume: 266.75
  Hydrophobic surface: 285.72  Hydrophilic surface: 209.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02387019
NCID-ZINC04428769