NCID-ZINC05064005

MMsINC code: MMs02435488

• 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)=84.5286 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: 0.220546
• Sterimol/B1: 3.19507
• Sterimol/B2: 4.33694
• Sterimol/B3: 5.63976
• Sterimol/B4: 7.64992
• Sterimol/L: 14.798

Surface and Volume Properties

• Accessible surface: 627.516
• Positive charged surface: 368.252
• Negative charged surface: 259.264
• Volume: 365.75
• Hydrophobic surface: 357.007
• Hydrophilic surface: 270.509

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