ASINEX-ZINC02293258

MMsINC code: MMs00267930

• Type: Ionized
• Formula: C₁₅H₈N₂O₆S₂-2
• SMILES: S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(C(CC(=O)[O-])C(=O)[O-])C1=S
• InChI: InChI=1/C15H10N2O6S2/c18-9(19)5-8(14(22)23)17-13(21)11(25-15(17)24)10-6-3-1-2-4-7(6)16-12(10)20/h1-4,8H,5H2,(H,16,20)(H,18,19)(H,22,23)/p-2/b11-10-/t8-/m0/s1

Potential Energy
Epot(MMFF94)=62.4564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.369 g/mol
• logS: -4.99297
• SlogP: -1.5314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838908
• Sterimol/B1: 2.55875
• Sterimol/B2: 4.24219
• Sterimol/B3: 4.5088
• Sterimol/B4: 7.47318
• Sterimol/L: 14.2498

Surface and Volume Properties

• Accessible surface: 532.528
• Positive charged surface: 202.221
• Negative charged surface: 330.307
• Volume: 294.625
• Hydrophobic surface: 193.472
• Hydrophilic surface: 339.056

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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