PUBCHEM-ZINC06905625

MMsINC code: MMs03896257

• Type: Ionized
• Formula: C₁₈H₁₇N₂O₇S-
• SMILES: S1C2N(C(=O)C2NC(=O)c2cc(OC)ccc2)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-4-3-5-12(6-10)26-2/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/p-1/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=75.5849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.407 g/mol
• logS: -4.07104
• SlogP: -0.7242
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443689
• Sterimol/B1: 2.05231
• Sterimol/B2: 3.96195
• Sterimol/B3: 4.50552
• Sterimol/B4: 8.02513
• Sterimol/L: 19.8515

Surface and Volume Properties

• Accessible surface: 651.446
• Positive charged surface: 330.674
• Negative charged surface: 288.77
• Volume: 347
• Hydrophobic surface: 388.1
• Hydrophilic surface: 263.346

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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