PUBCHEM-ZINC03798520

MMsINC code: MMs03076545

• Type: Neutral
• Formula: C₂₇H₃₁N₅O₄S
• SMILES: S(=O)(=O)(NCC(=O)NC(Cc1ccc(cc1)C(N)=N)C(=O)N1CCCCC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=91.1691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.642 g/mol
• logS: -6.37629
• SlogP: 2.14214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928164
• Sterimol/B1: 4.09521
• Sterimol/B2: 4.36258
• Sterimol/B3: 6.35589
• Sterimol/B4: 8.02601
• Sterimol/L: 19.4923

Surface and Volume Properties

• Accessible surface: 828.932
• Positive charged surface: 479.313
• Negative charged surface: 338.446
• Volume: 484.5
• Hydrophobic surface: 575.233
• Hydrophilic surface: 253.699

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0