ANALYTICONDISCOVERY-ZINC04221790

MMsINC code: MMs00030166

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₇S
• SMILES: S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C20H25N3O7S/c21-19(29)14(6-11-4-2-1-3-5-11)23-20(30)12-7-13(18(28)15(24)8-12)22-16(25)9-31-10-17(26)27/h1-5,7,13-15,18,24,28H,6,8-10H2,(H2,21,29)(H,22,25)(H,23,30)(H,26,27)/t13-,14-,15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=99.2427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.5 g/mol
• logS: -3.17242
• SlogP: -1.44633
• Reactive groups: 0

Topological Properties

• Globularity: 0.159955
• Sterimol/B1: 2.61739
• Sterimol/B2: 3.06978
• Sterimol/B3: 7.65555
• Sterimol/B4: 9.23253
• Sterimol/L: 18.2088

Surface and Volume Properties

• Accessible surface: 734.111
• Positive charged surface: 445.756
• Negative charged surface: 288.355
• Volume: 399.375
• Hydrophobic surface: 349.845
• Hydrophilic surface: 384.266

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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