NCID-ZINC05341223

MMsINC code: MMs02453559

• Type: Neutral
• Formula: C₃₃H₃₇NO₈S
• SMILES: S(COC1C(OC(=O)C)C(NC(=O)C)C(OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C)C
• InChI: InChI=1/C33H37NO8S/c1-22(35)34-29-31(40-23(2)36)30(38-21-43-4)28(42-32(29)41-24(3)37)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20-21H2,1-4H3,(H,34,35)/t28-,29+,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=173.777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.724 g/mol
• logS: -7.0601
• SlogP: 4.7367
• Reactive groups: 0

Topological Properties

• Globularity: 0.255719
• Sterimol/B1: 3.93846
• Sterimol/B2: 6.64459
• Sterimol/B3: 7.43733
• Sterimol/B4: 7.65289
• Sterimol/L: 17.3322

Surface and Volume Properties

• Accessible surface: 853.336
• Positive charged surface: 503.971
• Negative charged surface: 349.364
• Volume: 574.125
• Hydrophobic surface: 729.136
• Hydrophilic surface: 124.2

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0