CHEMDIV-ZINC04874185

MMsINC code: MMs00959207

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C20H26N2O3S2/c1-15-8-5-6-11-17(15)21-20(23)18(14-16-9-3-2-4-10-16)22-27(24,25)19-12-7-13-26-19/h2-4,7,9-10,12-13,15,17-18,22H,5-6,8,11,14H2,1H3,(H,21,23)/t15-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=56.9875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.571 g/mol
• logS: -4.86272
• SlogP: 3.33257
• Reactive groups: 0

Topological Properties

• Globularity: 0.167598
• Sterimol/B1: 2.80514
• Sterimol/B2: 2.98684
• Sterimol/B3: 6.21502
• Sterimol/B4: 6.45934
• Sterimol/L: 15.0946

Surface and Volume Properties

• Accessible surface: 611.476
• Positive charged surface: 365.708
• Negative charged surface: 245.768
• Volume: 381.125
• Hydrophobic surface: 502.999
• Hydrophilic surface: 108.477

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1