CHEMDIV-ZINC02928114

MMsINC code: MMs00892872

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCCc1cc(ccc1)C
• InChI: InChI=1/C19H24N2O3S2/c1-15-5-2-6-16(13-15)9-10-20-19(22)17-7-3-11-21(14-17)26(23,24)18-8-4-12-25-18/h2,4-6,8,12-13,17H,3,7,9-11,14H2,1H3,(H,20,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=46.2729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.544 g/mol
• logS: -4.04817
• SlogP: 2.81609
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518418
• Sterimol/B1: 2.78596
• Sterimol/B2: 3.49155
• Sterimol/B3: 5.55305
• Sterimol/B4: 7.11615
• Sterimol/L: 19.7211

Surface and Volume Properties

• Accessible surface: 668.193
• Positive charged surface: 383.275
• Negative charged surface: 284.918
• Volume: 364.5
• Hydrophobic surface: 575.53
• Hydrophilic surface: 92.663

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