FDA-ZINC03830396

MMsINC code: MMs01726205

• 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)=140.139 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: 0.0625498
• Sterimol/B1: 2.4738
• Sterimol/B2: 3.25625
• Sterimol/B3: 5.43064
• Sterimol/B4: 7.54224
• Sterimol/L: 18.6667

Surface and Volume Properties

• Accessible surface: 690.596
• Positive charged surface: 352.366
• Negative charged surface: 278.986
• Volume: 381.375
• Hydrophobic surface: 381.745
• Hydrophilic surface: 308.851

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