ENAMINE-ZINC03376759

MMsINC code: MMs01404493

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃S₂
• SMILES: S(CCC(NS(=O)(=O)\C=C\c1ccccc1)C(=O)NCc1ccccc1)C
• InChI: InChI=1/C20H24N2O3S2/c1-26-14-12-19(20(23)21-16-18-10-6-3-7-11-18)22-27(24,25)15-13-17-8-4-2-5-9-17/h2-11,13,15,19,22H,12,14,16H2,1H3,(H,21,23)/b15-13+/t19-/m0/s1

Potential Energy
Epot(MMFF94)=48.8363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.555 g/mol
• logS: -4.57359
• SlogP: 3.2812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856512
• Sterimol/B1: 2.08242
• Sterimol/B2: 2.52923
• Sterimol/B3: 4.77881
• Sterimol/B4: 12.5397
• Sterimol/L: 16.3774

Surface and Volume Properties

• Accessible surface: 709.144
• Positive charged surface: 379.374
• Negative charged surface: 329.77
• Volume: 381.75
• Hydrophobic surface: 562.883
• Hydrophilic surface: 146.261

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