PUBCHEM-ZINC06134176

MMsINC code: MMs03554382

• Type: Ionized
• Formula: C₂₇H₂₃N₆O₅S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(NC(=O)CN2C(=O)c3n(cnc3N(Cc3ccccc3)C2=O)Cc2ccccc2)cc1
• InChI: InChI=1/C27H24N6O5S/c28-39(37,38)22-13-11-21(12-14-22)30-23(34)17-33-26(35)24-25(29-18-31(24)15-19-7-3-1-4-8-19)32(27(33)36)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H3,28,30,34,37,38)/p-1

Potential Energy
Epot(MMFF94)=37.4885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.584 g/mol
• logS: -6.47156
• SlogP: 3.6569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848728
• Sterimol/B1: 2.097
• Sterimol/B2: 2.92981
• Sterimol/B3: 5.96431
• Sterimol/B4: 11.04
• Sterimol/L: 20.8732

Surface and Volume Properties

• Accessible surface: 827.323
• Positive charged surface: 442.112
• Negative charged surface: 385.211
• Volume: 482.75
• Hydrophobic surface: 609.247
• Hydrophilic surface: 218.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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