ASINEX-ZINC01806926

MMsINC code: MMs00258091

• Type: Ionized
• Formula: C₁₇H₁₅N₂O₄S₃-
• SMILES: S1\C(=C\2/c3c(N(C)C/2=O)cccc3)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
• InChI: InChI=1/C17H16N2O4S3/c1-18-10-6-4-3-5-9(10)12(14(18)20)13-15(21)19(17(24)26-13)11(16(22)23)7-8-25-2/h3-6,11H,7-8H2,1-2H3,(H,22,23)/p-1/b13-12-/t11-/m0/s1

Potential Energy
Epot(MMFF94)=63.8875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.515 g/mol
• logS: -5.94242
• SlogP: 1.106
• Reactive groups: 0

Topological Properties

• Globularity: 0.139003
• Sterimol/B1: 2.76275
• Sterimol/B2: 4.48824
• Sterimol/B3: 5.31197
• Sterimol/B4: 6.62674
• Sterimol/L: 14.4258

Surface and Volume Properties

• Accessible surface: 610.063
• Positive charged surface: 291.628
• Negative charged surface: 318.435
• Volume: 347.5
• Hydrophobic surface: 354.529
• Hydrophilic surface: 255.534

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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