IFLAB-ZINC05145889

MMsINC code: MMs02071959

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄S₂
• SMILES: s1c2CC(CCc2c(C(=O)NC(OC)=O)c1NC(=O)\C=C\c1sccc1)C
• InChI: InChI=1/C19H20N2O4S2/c1-11-5-7-13-14(10-11)27-18(16(13)17(23)21-19(24)25-2)20-15(22)8-6-12-4-3-9-26-12/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,22)(H,21,23,24)/b8-6+/t11-/m1/s1

Potential Energy
Epot(MMFF94)=55.8926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.511 g/mol
• logS: -5.84666
• SlogP: 4.08244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230308
• Sterimol/B1: 2.50688
• Sterimol/B2: 2.76584
• Sterimol/B3: 3.75349
• Sterimol/B4: 11.1244
• Sterimol/L: 18.9809

Surface and Volume Properties

• Accessible surface: 677.753
• Positive charged surface: 401.045
• Negative charged surface: 276.708
• Volume: 361.125
• Hydrophobic surface: 530.256
• Hydrophilic surface: 147.497

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