PUBCHEM-ZINC03870762

MMsINC code: MMs03079867

• Type: Neutral
• Formula: C₂₃H₂₉BrN₆O₅S
• SMILES: Brc1ccc(S(=O)(=O)CCN2C(=O)N3N(CC=CC3C(=O)NCC3CCC(CC3)C(N)=N)C2=O)cc1
• InChI: InChI=1/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=59.4792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.492 g/mol
• logS: -4.89635
• SlogP: 2.09437
• Reactive groups: 1

Topological Properties

• Globularity: 0.0461483
• Sterimol/B1: 2.46883
• Sterimol/B2: 4.67246
• Sterimol/B3: 5.15245
• Sterimol/B4: 6.90418
• Sterimol/L: 25.2593

Surface and Volume Properties

• Accessible surface: 836.348
• Positive charged surface: 471.992
• Negative charged surface: 364.357
• Volume: 478.25
• Hydrophobic surface: 531.858
• Hydrophilic surface: 304.49

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0