NCID-ZINC05064004

MMsINC code: MMs02435487

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₈S
• SMILES: S(=O)(=O)(C1=CN(C2OC(C3OC(OC23)(C)C)CO)C(=O)NC1=O)c1ccc(cc1)C
• InChI: InChI=1/C19H22N2O8S/c1-10-4-6-11(7-5-10)30(25,26)13-8-21(18(24)20-16(13)23)17-15-14(12(9-22)27-17)28-19(2,3)29-15/h4-8,12,14-15,17,22H,9H2,1-3H3,(H,20,23,24)/t12-,14+,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=79.7856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.457 g/mol
• logS: -3.89573
• SlogP: 0.39922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756355
• Sterimol/B1: 2.54552
• Sterimol/B2: 4.30593
• Sterimol/B3: 6.04319
• Sterimol/B4: 6.14451
• Sterimol/L: 18.6154

Surface and Volume Properties

• Accessible surface: 660.446
• Positive charged surface: 395.624
• Negative charged surface: 264.821
• Volume: 368
• Hydrophobic surface: 395.305
• Hydrophilic surface: 265.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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