CHEMDIV-ZINC04904356

MMsINC code: MMs00962743

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCCc1ccccc1
• InChI: InChI=1/C18H22N2O3S2/c21-18(19-11-10-15-6-2-1-3-7-15)16-8-4-12-20(14-16)25(22,23)17-9-5-13-24-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,19,21)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=43.0418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.517 g/mol
• logS: -3.57425
• SlogP: 2.50767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652529
• Sterimol/B1: 4.08431
• Sterimol/B2: 4.08797
• Sterimol/B3: 5.12747
• Sterimol/B4: 5.27655
• Sterimol/L: 18.1645

Surface and Volume Properties

• Accessible surface: 629.222
• Positive charged surface: 353.172
• Negative charged surface: 276.051
• Volume: 346.125
• Hydrophobic surface: 531.65
• Hydrophilic surface: 97.572

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