NCID-ZINC01687858

MMsINC code: MMs02320511

• Type: Neutral
• Formula: C₂₁H₂₁N₉O₆S₃
• SMILES: S(=O)(=O)(N)c1ccc(Nc2nc(nc(n2)Nc2ccc(S(=O)(=O)N)cc2)Nc2ccc(S(=O)(=O)N)cc2)cc1
• InChI: InChI=1/C21H21N9O6S3/c22-37(31,32)16-7-1-13(2-8-16)25-19-28-20(26-14-3-9-17(10-4-14)38(23,33)34)30-21(29-19)27-15-5-11-18(12-6-15)39(24,35)36/h1-12H,(H2,22,31,32)(H2,23,33,34)(H2,24,35,36)(H3,25,26,27,28,29,30)

Potential Energy
Epot(MMFF94)=-13.8577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.654 g/mol
• logS: -7.79621
• SlogP: 1.0446
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497217
• Sterimol/B1: 2.7579
• Sterimol/B2: 4.00395
• Sterimol/B3: 6.59149
• Sterimol/B4: 12.4055
• Sterimol/L: 18.2135

Surface and Volume Properties

• Accessible surface: 843.882
• Positive charged surface: 441.121
• Negative charged surface: 402.76
• Volume: 463.5
• Hydrophobic surface: 356.41
• Hydrophilic surface: 487.472

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0