SIAL-ZINC04556512

MMsINC code: MMs03922647

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₆S₂
• SMILES: S(O)(=O)(=O)NC(C(O)C(OC1OC(=CC(O)C1OS(O)(=O)=O)C(O)=O)C(O)CO)C=O
• InChI: InChI=1/C12H19NO16S2/c14-2-4(13-30(21,22)23)8(18)9(6(17)3-15)28-12-10(29-31(24,25)26)5(16)1-7(27-12)11(19)20/h1-2,4-6,8-10,12-13,15-18H,3H2,(H,19,20)(H,21,22,23)(H,24,25,26)/t4-,5-,6-,8-,9+,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=46.6305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.407 g/mol
• logS: 0.43384
• SlogP: -6.2121
• Reactive groups: 1

Topological Properties

• Globularity: 0.451943
• Sterimol/B1: 3.73552
• Sterimol/B2: 3.83238
• Sterimol/B3: 6.54383
• Sterimol/B4: 7.78981
• Sterimol/L: 13.8131

Surface and Volume Properties

• Accessible surface: 632.35
• Positive charged surface: 338.327
• Negative charged surface: 294.023
• Volume: 344.125
• Hydrophobic surface: 93.8892
• Hydrophilic surface: 538.4608

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 16
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0