FDA-ZINC03831119

MMsINC code: MMs01727018

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₈S₂
• 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)/t12-,13-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=113.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.59 g/mol
• logS: -3.82041
• SlogP: -0.1383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570191
• Sterimol/B1: 3.9492
• Sterimol/B2: 4.24569
• Sterimol/B3: 5.21677
• Sterimol/B4: 6.68466
• Sterimol/L: 20.6635

Surface and Volume Properties

• Accessible surface: 784.986
• Positive charged surface: 405.243
• Negative charged surface: 356.834
• Volume: 445.5
• Hydrophobic surface: 434.332
• Hydrophilic surface: 350.654

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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