NCID-ZINC05663047

MMsINC code: MMs02484008

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₆S
• SMILES: S(CC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O)c1ccc(cc1)C
• InChI: InChI=1/C17H20N2O6S/c1-9-2-4-11(5-3-9)26-8-10-6-19(17(24)18-15(10)23)16-14(22)13(21)12(7-20)25-16/h2-6,12-14,16,20-22H,7-8H2,1H3,(H,18,23,24)/t12-,13+,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=72.9012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.421 g/mol
• logS: -3.1709
• SlogP: -0.03818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542891
• Sterimol/B1: 3.00898
• Sterimol/B2: 4.36012
• Sterimol/B3: 4.43636
• Sterimol/B4: 7.26771
• Sterimol/L: 17.3613

Surface and Volume Properties

• Accessible surface: 623.492
• Positive charged surface: 392.581
• Negative charged surface: 230.911
• Volume: 330.125
• Hydrophobic surface: 358.091
• Hydrophilic surface: 265.401

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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