CHEMDIV-ZINC04936738

MMsINC code: MMs00971161

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(NC(C(=O)N(CC)CC)c1ccccc1)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C21H25N3O4S/c1-3-24(4-2)21(26)20(15-8-6-5-7-9-15)23-29(27,28)17-11-12-18-16(14-17)10-13-19(25)22-18/h5-9,11-12,14,20,23H,3-4,10,13H2,1-2H3,(H,22,25)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=58.6756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -3.97964
• SlogP: 2.55477
• Reactive groups: 0

Topological Properties

• Globularity: 0.180726
• Sterimol/B1: 3.24317
• Sterimol/B2: 4.84255
• Sterimol/B3: 5.89745
• Sterimol/B4: 6.54718
• Sterimol/L: 16.5178

Surface and Volume Properties

• Accessible surface: 602.831
• Positive charged surface: 365.185
• Negative charged surface: 237.645
• Volume: 383.5
• Hydrophobic surface: 394.844
• Hydrophilic surface: 207.987

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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