ENAMINE-ZINC03181573

MMsINC code: MMs01297823

• Type: Neutral
• Formula: C₂₆H₂₄N₆O₅S₂
• SMILES: S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1nc(Nc2ccc(S(=O)(=O)N)cc2)ccn1
• InChI: InChI=1/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H2,27,34,35)(H2,28,29,30,31,33)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=75.5793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.647 g/mol
• logS: -7.26616
• SlogP: 3.25977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485651
• Sterimol/B1: 4.22444
• Sterimol/B2: 4.36235
• Sterimol/B3: 4.71779
• Sterimol/B4: 8.57961
• Sterimol/L: 19.8358

Surface and Volume Properties

• Accessible surface: 830.119
• Positive charged surface: 462.423
• Negative charged surface: 367.696
• Volume: 481.25
• Hydrophobic surface: 551.203
• Hydrophilic surface: 278.916

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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