IFLAB-ZINC02709326

MMsINC code: MMs01997913

• Type: Neutral
• Formula: C₂₄H₂₃N₇O₅S₂
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)cc1
• InChI: InChI=1/C24H23N7O5S2/c1-18-12-15-27-24(28-18)30-37(33,34)21-10-6-20(7-11-21)29-23(32)19-4-8-22(9-5-19)38(35,36)31(16-2-13-25)17-3-14-26/h4-12,15H,2-3,16-17H2,1H3,(H,29,32)(H,27,28,30)

Potential Energy
Epot(MMFF94)=40.0593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.624 g/mol
• logS: -5.26684
• SlogP: 2.65619
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422424
• Sterimol/B1: 2.78964
• Sterimol/B2: 3.75193
• Sterimol/B3: 5.63727
• Sterimol/B4: 8.45285
• Sterimol/L: 21.5154

Surface and Volume Properties

• Accessible surface: 833.766
• Positive charged surface: 450.685
• Negative charged surface: 383.08
• Volume: 474.875
• Hydrophobic surface: 474.952
• Hydrophilic surface: 358.814

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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