CHEMDIV-ZINC04874031

MMsINC code: MMs00959155

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NC1CCCCCC1
• InChI: InChI=1/C20H26N2O3S2/c23-20(21-17-11-6-1-2-7-12-17)18(15-16-9-4-3-5-10-16)22-27(24,25)19-13-8-14-26-19/h3-5,8-10,13-14,17-18,22H,1-2,6-7,11-12,15H2,(H,21,23)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=100.053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.571 g/mol
• logS: -5.17617
• SlogP: 3.47667
• Reactive groups: 0

Topological Properties

• Globularity: 0.105902
• Sterimol/B1: 2.097
• Sterimol/B2: 3.58317
• Sterimol/B3: 4.80216
• Sterimol/B4: 9.40468
• Sterimol/L: 16.3218

Surface and Volume Properties

• Accessible surface: 642.333
• Positive charged surface: 384.428
• Negative charged surface: 257.905
• Volume: 377.375
• Hydrophobic surface: 564.406
• Hydrophilic surface: 77.927

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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