PUBCHEM-ZINC03775143

MMsINC code: MMs03075642

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₅S
• SMILES: S(C(=O)C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=85.7303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.503 g/mol
• logS: -3.67752
• SlogP: 1.70527
• Reactive groups: 0

Topological Properties

• Globularity: 0.145745
• Sterimol/B1: 4.49784
• Sterimol/B2: 4.74623
• Sterimol/B3: 5.70016
• Sterimol/B4: 7.76544
• Sterimol/L: 16.2179

Surface and Volume Properties

• Accessible surface: 681.146
• Positive charged surface: 417.456
• Negative charged surface: 263.689
• Volume: 382.375
• Hydrophobic surface: 479.117
• Hydrophilic surface: 202.029

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1