FDA-ZINC03830436

MMsINC code: MMs01726281

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆S₂
• SMILES: S1C2N(C(=O)C2NC(=O)Cc2ccccc2CN)C(C(O)=O)=C(C1)CSc1nnnn1CC(O)=O
• InChI: InChI=1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=118.399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.563 g/mol
• logS: -4.32898
• SlogP: -0.17743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437683
• Sterimol/B1: 3.23662
• Sterimol/B2: 3.91001
• Sterimol/B3: 4.23386
• Sterimol/B4: 6.75946
• Sterimol/L: 21.8551

Surface and Volume Properties

• Accessible surface: 765.077
• Positive charged surface: 417.9
• Negative charged surface: 288.232
• Volume: 428.75
• Hydrophobic surface: 350.045
• Hydrophilic surface: 415.032

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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