PUBCHEM-ZINC00690099

MMsINC code: MMs02728349

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₃S
• SMILES: s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC(C)c1ccccc1
• InChI: InChI=1/C26H28N4O3S/c1-17-8-10-20(11-9-17)25(33)30(22-12-13-22)15-24(32)29-26-28-21(16-34-26)14-23(31)27-18(2)19-6-4-3-5-7-19/h3-11,16,18,22H,12-15H2,1-2H3,(H,27,31)(H,28,29,32)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=199.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.601 g/mol
• logS: -6.37475
• SlogP: 4.21019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575012
• Sterimol/B1: 1.969
• Sterimol/B2: 4.77135
• Sterimol/B3: 5.34078
• Sterimol/B4: 11.0761
• Sterimol/L: 20.8473

Surface and Volume Properties

• Accessible surface: 813.3
• Positive charged surface: 482.913
• Negative charged surface: 330.386
• Volume: 454.25
• Hydrophobic surface: 647.155
• Hydrophilic surface: 166.145

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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