PUBCHEM-ZINC03871949

MMsINC code: MMs03080859

• Type: Ionized
• Formula: C₂₁H₂₀N₆O₅S₂
• SMILES: s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC([n+]3c4CCCc4ccc3)=C(N2C1=O)C(=O)[O-]
• InChI: InChI=1/C21H20N6O5S2/c1-32-25-14(11-8-34-21(22)23-11)17(28)24-15-18(29)27-16(20(30)31)13(9-33-19(15)27)26-7-3-5-10-4-2-6-12(10)26/h3,5,7-8,15,19H,2,4,6,9H2,1H3,(H3-,22,23,24,28,30,31)/b25-14+/t15-,19-/m1/s1

Potential Energy
Epot(MMFF94)=111.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.56 g/mol
• logS: -4.54457
• SlogP: -1.12946
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620439
• Sterimol/B1: 2.4372
• Sterimol/B2: 4.00881
• Sterimol/B3: 4.41145
• Sterimol/B4: 8.49984
• Sterimol/L: 19.5939

Surface and Volume Properties

• Accessible surface: 748.721
• Positive charged surface: 420.759
• Negative charged surface: 292.597
• Volume: 425
• Hydrophobic surface: 454.241
• Hydrophilic surface: 294.48

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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