NCID-ZINC05890563

MMsINC code: MMs02510594

• Type: Neutral
• Formula: C₁₉H₃₂N₂O₁₀S
• SMILES: S(CCCOC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(O)=O)CCNC(=O)C=C
• InChI: InChI=1/C19H32N2O10S/c1-3-14(26)20-5-8-32-7-4-6-30-19(18(28)29)9-12(24)15(21-11(2)23)17(31-19)16(27)13(25)10-22/h3,12-13,15-17,22,24-25,27H,1,4-10H2,2H3,(H,20,26)(H,21,23)(H,28,29)/t12-,13+,15+,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=114.287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.535 g/mol
• logS: -1.51045
• SlogP: -2.422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649343
• Sterimol/B1: 3.63106
• Sterimol/B2: 5.45181
• Sterimol/B3: 5.86485
• Sterimol/B4: 6.18608
• Sterimol/L: 23.2139

Surface and Volume Properties

• Accessible surface: 780.005
• Positive charged surface: 516.018
• Negative charged surface: 263.986
• Volume: 429.125
• Hydrophobic surface: 395.251
• Hydrophilic surface: 384.754

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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