ANALYTICONDISCOVERY-ZINC04221754

MMsINC code: MMs00030131

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₇S
• SMILES: S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C21H28N4O7S/c22-20(31)15(8-13-4-2-1-3-5-13)24-21(32)16-9-14(23-17(27)10-26)6-7-25(16)18(28)11-33-12-19(29)30/h1-5,14-16,26H,6-12H2,(H2,22,31)(H,23,27)(H,24,32)(H,29,30)/t14-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=160.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.542 g/mol
• logS: -3.44775
• SlogP: -1.51493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890366
• Sterimol/B1: 3.43067
• Sterimol/B2: 4.17573
• Sterimol/B3: 5.68075
• Sterimol/B4: 9.83799
• Sterimol/L: 18.6551

Surface and Volume Properties

• Accessible surface: 751.634
• Positive charged surface: 497.341
• Negative charged surface: 254.293
• Volume: 425.25
• Hydrophobic surface: 420.976
• Hydrophilic surface: 330.658

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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