NCID-ZINC05409540

MMsINC code: MMs02459650

• Type: Neutral
• Formula: C₂₅H₃₁NO₈S
• SMILES: S(C)C1=CC=C2C(=CC1=O)C(NC1OCC(O)C(O)C1O)CCc1c2c(OC)c(OC)c(OC)c1
• InChI: InChI=1/C25H31NO8S/c1-31-18-9-12-5-7-15(26-25-22(30)21(29)17(28)11-34-25)14-10-16(27)19(35-4)8-6-13(14)20(12)24(33-3)23(18)32-2/h6,8-10,15,17,21-22,25-26,28-30H,5,7,11H2,1-4H3/t15-,17+,21+,22+,25-/m0/s1

Potential Energy
Epot(MMFF94)=233.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.588 g/mol
• logS: -4.30101
• SlogP: 1.19517
• Reactive groups: 1

Topological Properties

• Globularity: 0.189905
• Sterimol/B1: 2.54591
• Sterimol/B2: 3.52956
• Sterimol/B3: 6.21534
• Sterimol/B4: 13.277
• Sterimol/L: 15.6081

Surface and Volume Properties

• Accessible surface: 755.84
• Positive charged surface: 569.558
• Negative charged surface: 186.282
• Volume: 455
• Hydrophobic surface: 534.138
• Hydrophilic surface: 221.702

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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