NCID-ZINC05064007

MMsINC code: MMs02435489

• 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)=69.4799 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: 0.0916335
• Sterimol/B1: 3.69238
• Sterimol/B2: 5.00691
• Sterimol/B3: 5.13733
• Sterimol/B4: 5.4828
• Sterimol/L: 17.6833

Surface and Volume Properties

• Accessible surface: 659.357
• Positive charged surface: 402.165
• Negative charged surface: 257.192
• Volume: 368.5
• Hydrophobic surface: 405.477
• Hydrophilic surface: 253.88

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