PUBCHEM-ZINC06489661

MMsINC code: MMs03764207

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)C(CC)c2ccccc2)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C20H22N2O6S/c1-3-14(12-7-5-4-6-8-12)17(24)21-15-18(25)22-16(20(26)27)13(9-28-11(2)23)10-29-19(15)22/h4-8,14-15,19H,3,9-10H2,1-2H3,(H,21,24)(H,26,27)/t14-,15+,19-/m1/s1

Potential Energy
Epot(MMFF94)=102.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.47 g/mol
• logS: -4.53867
• SlogP: 1.4819
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566659
• Sterimol/B1: 2.35031
• Sterimol/B2: 2.52396
• Sterimol/B3: 6.64895
• Sterimol/B4: 6.68576
• Sterimol/L: 20.3089

Surface and Volume Properties

• Accessible surface: 687.73
• Positive charged surface: 388.686
• Negative charged surface: 273.02
• Volume: 374.125
• Hydrophobic surface: 422.512
• Hydrophilic surface: 265.218

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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