CHEMDIV-ZINC03021446

MMsINC code: MMs00902920

• Type: Neutral
• Formula: C₂₄H₂₆N₆O₄S₂
• SMILES: S(CC(=O)Nc1ccc(OCC)cc1)c1nc2[nH]c3c(cc(S(=O)(=O)N4CCCCC4)cc3)c2nn1
• InChI: InChI=1/C24H26N6O4S2/c1-2-34-17-8-6-16(7-9-17)25-21(31)15-35-24-27-23-22(28-29-24)19-14-18(10-11-20(19)26-23)36(32,33)30-12-4-3-5-13-30/h6-11,14H,2-5,12-13,15H2,1H3,(H,25,31)(H,26,27,29)

Potential Energy
Epot(MMFF94)=99.4971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.642 g/mol
• logS: -7.81531
• SlogP: 3.8102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164021
• Sterimol/B1: 3.50515
• Sterimol/B2: 4.43817
• Sterimol/B3: 4.5122
• Sterimol/B4: 6.98326
• Sterimol/L: 26.8831

Surface and Volume Properties

• Accessible surface: 835.219
• Positive charged surface: 515.664
• Negative charged surface: 313.893
• Volume: 459.875
• Hydrophobic surface: 577.288
• Hydrophilic surface: 257.931

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0