PUBCHEM-ZINC03871933

MMsINC code: MMs03080838

• Type: Neutral
• Formula: C₂₀H₂₀N₆O₇S₄
• SMILES: s1c(CC(O)=O)c(nc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N/OC)\c2nc(sc2)N)C=1C(O)=O)C
• InChI: InChI=1/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=150.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.679 g/mol
• logS: -6.03304
• SlogP: 0.99869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0387089
• Sterimol/B1: 3.16799
• Sterimol/B2: 4.15079
• Sterimol/B3: 5.17022
• Sterimol/B4: 6.77216
• Sterimol/L: 24.5404

Surface and Volume Properties

• Accessible surface: 831.835
• Positive charged surface: 466.35
• Negative charged surface: 331.095
• Volume: 464.125
• Hydrophobic surface: 418.187
• Hydrophilic surface: 413.648

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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