IFLAB-ZINC05145890

MMsINC code: MMs02071960

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=55.9254 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: 0.0253088
• Sterimol/B1: 2.2411
• Sterimol/B2: 2.58262
• Sterimol/B3: 4.01413
• Sterimol/B4: 11.0304
• Sterimol/L: 18.9896

Surface and Volume Properties

• Accessible surface: 675.974
• Positive charged surface: 402.913
• Negative charged surface: 273.061
• Volume: 361.125
• Hydrophobic surface: 533.477
• Hydrophilic surface: 142.497

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