NCID-ZINC04879543

MMsINC code: MMs02411892

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₈S₂
• SMILES: S(=O)(=O)(NC(Cc1n(S(=O)(=O)c2ccc(cc2)C)cnc1)C(=O)NCC(=O)NCC(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C24H27N5O8S2/c1-16-3-7-19(8-4-16)38(34,35)28-21(24(33)27-13-22(30)26-14-23(31)32)11-18-12-25-15-29(18)39(36,37)20-9-5-17(2)6-10-20/h3-10,12,15,21,28H,11,13-14H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=100.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.639 g/mol
• logS: -5.03915
• SlogP: -0.05649
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941797
• Sterimol/B1: 4.23986
• Sterimol/B2: 4.28956
• Sterimol/B3: 6.32248
• Sterimol/B4: 10.0932
• Sterimol/L: 17.5002

Surface and Volume Properties

• Accessible surface: 808.621
• Positive charged surface: 463.671
• Negative charged surface: 344.95
• Volume: 488.625
• Hydrophobic surface: 508.988
• Hydrophilic surface: 299.633

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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