IBS-ZINC02254500

MMsINC code: MMs01816048

• Type: Neutral
• Formula: C₁₂H₁₅N₃O₆S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C(=O)NCCCC(O)=O)cc1
• InChI: InChI=1/C12H15N3O6S/c13-22(20,21)9-5-3-8(4-6-9)15-12(19)11(18)14-7-1-2-10(16)17/h3-6H,1-2,7H2,(H,14,18)(H,15,19)(H,16,17)(H2,13,20,21)

Potential Energy
Epot(MMFF94)=24.3269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.333 g/mol
• logS: -2.06568
• SlogP: -0.7465
• Reactive groups: 0

Topological Properties

• Globularity: 0.0178323
• Sterimol/B1: 2.7819
• Sterimol/B2: 3.52997
• Sterimol/B3: 3.53434
• Sterimol/B4: 4.69663
• Sterimol/L: 20.0673

Surface and Volume Properties

• Accessible surface: 561.323
• Positive charged surface: 325.729
• Negative charged surface: 235.594
• Volume: 269.875
• Hydrophobic surface: 234.749
• Hydrophilic surface: 326.574

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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