MICROSOURCE-ZINC03874468

MMsINC code: MMs02188263

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅S
• SMILES: S1C\2N(C(C(O)=O)C1(C)C)C(=O)/C/2=C(/O)\Nc1c2c(ccc1OCC)cccc2
• InChI: InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,16,19,22,24H,4H2,1-3H3,(H,26,27)/b17-14+/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=164.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.482 g/mol
• logS: -5.56939
• SlogP: 3.5669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793363
• Sterimol/B1: 2.55818
• Sterimol/B2: 4.19474
• Sterimol/B3: 4.45989
• Sterimol/B4: 9.9209
• Sterimol/L: 16.4062

Surface and Volume Properties

• Accessible surface: 613.094
• Positive charged surface: 350.162
• Negative charged surface: 235.546
• Volume: 372
• Hydrophobic surface: 392.297
• Hydrophilic surface: 220.797

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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