PUBCHEM-ZINC04764544

MMsINC code: MMs03168175

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₆S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(OC)=O)C
• InChI: InChI=1/C18H26N2O6S/c1-12(21)15(17(23)25-2)20-16(22)14(9-10-27-3)19-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,24)(H,20,22)/t12-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=74.8025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.48 g/mol
• logS: -3.50689
• SlogP: 1.3395
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377072
• Sterimol/B1: 2.54471
• Sterimol/B2: 3.06232
• Sterimol/B3: 3.8711
• Sterimol/B4: 10.5948
• Sterimol/L: 19.8654

Surface and Volume Properties

• Accessible surface: 704.824
• Positive charged surface: 452.739
• Negative charged surface: 252.086
• Volume: 372.375
• Hydrophobic surface: 504.152
• Hydrophilic surface: 200.672

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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