ANALYTICONDISCOVERY-ZINC04222204

MMsINC code: MMs00030640

• Type: Neutral
• Formula: C₂₆H₂₅N₃O₄S₂
• SMILES: s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccc(SC)cc4OC)C3)C2=O)cc1
• InChI: InChI=1/C26H25N3O4S2/c1-33-23-13-18(34-2)4-5-19(23)24(30)27-17-7-9-29-22(12-17)25(31)28-21-6-3-15(11-20(21)26(29)32)16-8-10-35-14-16/h3-6,8,10-11,13-14,17,22H,7,9,12H2,1-2H3,(H,27,30)(H,28,31)/t17-,22-/m0/s1

Potential Energy
Epot(MMFF94)=145.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.635 g/mol
• logS: -7.42071
• SlogP: 4.5009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520352
• Sterimol/B1: 2.54924
• Sterimol/B2: 4.52451
• Sterimol/B3: 4.83989
• Sterimol/B4: 8.66355
• Sterimol/L: 23.152

Surface and Volume Properties

• Accessible surface: 777.302
• Positive charged surface: 434.475
• Negative charged surface: 342.827
• Volume: 456.625
• Hydrophobic surface: 614.929
• Hydrophilic surface: 162.373

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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