CHEMBLOCK-ZINC01156943

MMsINC code: MMs00517089

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccccc1
• InChI: InChI=1/C22H28N2O3S/c1-22(2,3)18-13-11-17(12-14-18)16-23-21(25)20-10-7-15-24(20)28(26,27)19-8-5-4-6-9-19/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H,23,25)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=87.7599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.543 g/mol
• logS: -5.81087
• SlogP: 3.72
• Reactive groups: 0

Topological Properties

• Globularity: 0.0660738
• Sterimol/B1: 3.50214
• Sterimol/B2: 4.41267
• Sterimol/B3: 5.1912
• Sterimol/B4: 6.42041
• Sterimol/L: 18.0801

Surface and Volume Properties

• Accessible surface: 677.769
• Positive charged surface: 424.514
• Negative charged surface: 253.255
• Volume: 390
• Hydrophobic surface: 550.218
• Hydrophilic surface: 127.551

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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