IFLAB-ZINC03864860

MMsINC code: MMs02005489

• Type: Neutral
• Formula: C₂₃H₂₂N₂O₄S₂
• SMILES: S1\C(=C/c2ccccc2)\C(=O)N(CCCCCC(=O)Nc2ccccc2C(O)=O)C1=S
• InChI: InChI=1/C23H22N2O4S2/c26-20(24-18-12-7-6-11-17(18)22(28)29)13-5-2-8-14-25-21(27)19(31-23(25)30)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2,(H,24,26)(H,28,29)/b19-15-

Potential Energy
Epot(MMFF94)=102.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.571 g/mol
• logS: -6.69101
• SlogP: 4.7851
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249717
• Sterimol/B1: 3.59527
• Sterimol/B2: 4.40795
• Sterimol/B3: 4.77019
• Sterimol/B4: 6.11719
• Sterimol/L: 23.3186

Surface and Volume Properties

• Accessible surface: 745.615
• Positive charged surface: 407.172
• Negative charged surface: 338.443
• Volume: 413.5
• Hydrophobic surface: 496.47
• Hydrophilic surface: 249.145

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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