CHEMDIV-ZINC03341468

MMsINC code: MMs00910538

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C20H24N2O3S2/c23-20(21-18-8-3-6-15-5-1-2-7-17(15)18)16-10-12-22(13-11-16)27(24,25)19-9-4-14-26-19/h1-2,4-5,7,9,14,16,18H,3,6,8,10-13H2,(H,21,23)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=54.9531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.555 g/mol
• logS: -4.41364
• SlogP: 3.43807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746072
• Sterimol/B1: 2.51225
• Sterimol/B2: 3.91454
• Sterimol/B3: 4.26682
• Sterimol/B4: 7.52582
• Sterimol/L: 18.8299

Surface and Volume Properties

• Accessible surface: 637.037
• Positive charged surface: 368.722
• Negative charged surface: 268.315
• Volume: 369.375
• Hydrophobic surface: 552.312
• Hydrophilic surface: 84.725

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