FDA-ZINC03830400

MMsINC code: MMs01726213

• Type: Neutral
• Formula: C₁₉H₁₈N₆O₆S₂
• SMILES: S1C2N(C(=O)C2NC(=O)C(OC=O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1C
• InChI: InChI=1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=139.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.521 g/mol
• logS: -4.9112
• SlogP: 0.4098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753067
• Sterimol/B1: 4.26686
• Sterimol/B2: 4.31655
• Sterimol/B3: 4.4576
• Sterimol/B4: 6.39797
• Sterimol/L: 20.5077

Surface and Volume Properties

• Accessible surface: 725.66
• Positive charged surface: 367.369
• Negative charged surface: 289.698
• Volume: 401.125
• Hydrophobic surface: 396.479
• Hydrophilic surface: 329.181

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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