NCID-ZINC04403526

MMsINC code: MMs02384768

• Type: Neutral
• Formula: C₂₄H₃₆N₂O₉S
• SMILES: S(CCOC(=O)c1ccccc1O)C1OC(C(NC(=O)C2N(CCC2)C)C(OC)C)C(O)C(O)C1O
• InChI: InChI=1/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15+,17+,18+,19-,20+,21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=193.937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.623 g/mol
• logS: -3.05382
• SlogP: -0.2963
• Reactive groups: 0

Topological Properties

• Globularity: 0.146304
• Sterimol/B1: 5.35919
• Sterimol/B2: 5.62954
• Sterimol/B3: 5.76607
• Sterimol/B4: 7.91447
• Sterimol/L: 20.178

Surface and Volume Properties

• Accessible surface: 820.001
• Positive charged surface: 620.936
• Negative charged surface: 199.065
• Volume: 484.5
• Hydrophobic surface: 596.412
• Hydrophilic surface: 223.589

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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