CHEMDIV-ZINC04880168

MMsINC code: MMs00960072

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)NC(C(=O)NC1CCCCC1)c1ccccc1
• InChI: InChI=1/C18H22N2O3S2/c21-18(19-15-10-5-2-6-11-15)17(14-8-3-1-4-9-14)20-25(22,23)16-12-7-13-24-16/h1,3-4,7-9,12-13,15,17,20H,2,5-6,10-11H2,(H,19,21)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=47.6239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.517 g/mol
• logS: -4.59948
• SlogP: 3.3121
• Reactive groups: 0

Topological Properties

• Globularity: 0.140223
• Sterimol/B1: 2.5505
• Sterimol/B2: 3.55342
• Sterimol/B3: 4.27596
• Sterimol/B4: 11.3507
• Sterimol/L: 13.9491

Surface and Volume Properties

• Accessible surface: 623.29
• Positive charged surface: 343.216
• Negative charged surface: 280.074
• Volume: 343.25
• Hydrophobic surface: 531.141
• Hydrophilic surface: 92.149

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