FDA-ZINC03831121

MMsINC code: MMs01727023

• Type: Ionized
• Formula: C₂₁H₂₄N₅O₈S₂-
• SMILES: S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(S(=O)(=O)C)C1=O)c1ccccc1
• InChI: InChI=1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=51.4571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.582 g/mol
• logS: -4.08086
• SlogP: -1.473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724113
• Sterimol/B1: 3.43462
• Sterimol/B2: 4.76855
• Sterimol/B3: 5.99551
• Sterimol/B4: 6.46549
• Sterimol/L: 20.3002

Surface and Volume Properties

• Accessible surface: 774.856
• Positive charged surface: 390.844
• Negative charged surface: 354.444
• Volume: 450
• Hydrophobic surface: 439.655
• Hydrophilic surface: 335.201

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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