PUBCHEM-ZINC06522622

MMsINC code: MMs03780902

• Type: Neutral
• Formula: C₁₂H₁₅N₃O₆S
• SMILES: S(=O)(=O)(NC(=O)NC(CC(=O)N)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C12H15N3O6S/c1-7-2-4-8(5-3-7)22(20,21)15-12(19)14-9(11(17)18)6-10(13)16/h2-5,9H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=-21.9307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.333 g/mol
• logS: -2.28152
• SlogP: -0.68848
• Reactive groups: 0

Topological Properties

• Globularity: 0.155392
• Sterimol/B1: 2.99902
• Sterimol/B2: 3.38822
• Sterimol/B3: 5.11977
• Sterimol/B4: 7.03564
• Sterimol/L: 13.7393

Surface and Volume Properties

• Accessible surface: 540.808
• Positive charged surface: 304.539
• Negative charged surface: 236.269
• Volume: 270.375
• Hydrophobic surface: 246.351
• Hydrophilic surface: 294.457

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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