FDA-ZINC01530585

MMsINC code: MMs01725475

• Type: Neutral
• Formula: C₁₈H₁₈N₆O₅S₂
• SMILES: S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1C
• InChI: InChI=1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=139.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.511 g/mol
• logS: -4.40421
• SlogP: 0.2291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776167
• Sterimol/B1: 4.00385
• Sterimol/B2: 4.47892
• Sterimol/B3: 4.7086
• Sterimol/B4: 6.10757
• Sterimol/L: 18.4092

Surface and Volume Properties

• Accessible surface: 687.633
• Positive charged surface: 344.592
• Negative charged surface: 274.448
• Volume: 380.5
• Hydrophobic surface: 391.083
• Hydrophilic surface: 296.55

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0