FDA-ZINC03830429

MMsINC code: MMs01726268

• Type: Ionized
• Formula: C₂₅H₂₆N₉O₈S₂-
• SMILES: S1C2N(C(=O)C2NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)c2ccc(O)cc2)C(C(=O)[O-])=C(C1)CSc1nnnn1C
• InChI: InChI=1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-1/t15-,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=98.9401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 644.67 g/mol
• logS: -5.34299
• SlogP: -1.992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0611873
• Sterimol/B1: 3.17832
• Sterimol/B2: 5.06691
• Sterimol/B3: 6.0213
• Sterimol/B4: 6.77051
• Sterimol/L: 25.1488

Surface and Volume Properties

• Accessible surface: 906.789
• Positive charged surface: 456.953
• Negative charged surface: 392.311
• Volume: 538
• Hydrophobic surface: 449.587
• Hydrophilic surface: 457.202

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 2
• 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