ANALYTICONDISCOVERY-ZINC04221690

MMsINC code: MMs00030051

• Type: Neutral
• Formula: C₂₆H₂₈N₈O₄S₂
• SMILES: s1cc(nc1C)C(=O)N1CCC(NC(=O)c2snnc2C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C26H28N8O4S2/c1-13-22(40-33-32-13)25(37)30-16-7-8-34(26(38)20-12-39-14(2)29-20)21(10-16)24(36)31-19(23(27)35)9-15-11-28-18-6-4-3-5-17(15)18/h3-6,11-12,16,19,21,28H,7-10H2,1-2H3,(H2,27,35)(H,30,37)(H,31,36)/t16-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=168.69 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.694 g/mol
• logS: -4.66369
• SlogP: 1.70871
• Reactive groups: 0

Topological Properties

• Globularity: 0.125287
• Sterimol/B1: 2.26728
• Sterimol/B2: 4.7579
• Sterimol/B3: 5.13103
• Sterimol/B4: 13.2868
• Sterimol/L: 16.8532

Surface and Volume Properties

• Accessible surface: 841.06
• Positive charged surface: 504.764
• Negative charged surface: 332.968
• Volume: 505.125
• Hydrophobic surface: 615.191
• Hydrophilic surface: 225.869

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0