PUBCHEM-ZINC05161276

MMsINC code: MMs03216719

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₇S
• SMILES: S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t12-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=113.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.415 g/mol
• logS: -3.55767
• SlogP: 0.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539955
• Sterimol/B1: 2.78396
• Sterimol/B2: 3.26881
• Sterimol/B3: 4.71974
• Sterimol/B4: 7.61733
• Sterimol/L: 17.6617

Surface and Volume Properties

• Accessible surface: 646.649
• Positive charged surface: 341.105
• Negative charged surface: 280.02
• Volume: 345
• Hydrophobic surface: 356.635
• Hydrophilic surface: 290.014

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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