NCID-ZINC04403528

MMsINC code: MMs02384770

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=192.037 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: 0.0552965
• Sterimol/B1: 2.01331
• Sterimol/B2: 4.16112
• Sterimol/B3: 5.50685
• Sterimol/B4: 8.40818
• Sterimol/L: 21.7473

Surface and Volume Properties

• Accessible surface: 821.213
• Positive charged surface: 613.232
• Negative charged surface: 207.981
• Volume: 481.25
• Hydrophobic surface: 579.885
• Hydrophilic surface: 241.328

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