ANALYTICONDISCOVERY-ZINC04221824

MMsINC code: MMs00030209

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₈S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CCC(O)=O)C(=O)N
• InChI: InChI=1/C21H27N3O8S/c1-32-16-9-11(33-2)3-4-12(16)21(31)24-14-7-10(8-15(25)18(14)28)20(30)23-13(19(22)29)5-6-17(26)27/h3-4,7,9,13-15,18,25,28H,5-6,8H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,26,27)/t13-,14+,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=98.6277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.526 g/mol
• logS: -3.27454
• SlogP: -0.5977
• Reactive groups: 0

Topological Properties

• Globularity: 0.123119
• Sterimol/B1: 2.51794
• Sterimol/B2: 3.93102
• Sterimol/B3: 7.97443
• Sterimol/B4: 8.55356
• Sterimol/L: 20.4102

Surface and Volume Properties

• Accessible surface: 767.28
• Positive charged surface: 485.735
• Negative charged surface: 281.545
• Volume: 419.25
• Hydrophobic surface: 377.652
• Hydrophilic surface: 389.628

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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