PUBCHEM-ZINC04764539

MMsINC code: MMs03168173

• 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)=73.4982 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: 0.0761361
• Sterimol/B1: 2.52905
• Sterimol/B2: 4.09204
• Sterimol/B3: 6.52085
• Sterimol/B4: 8.82579
• Sterimol/L: 19.7614

Surface and Volume Properties

• Accessible surface: 705.865
• Positive charged surface: 451.467
• Negative charged surface: 254.398
• Volume: 371.375
• Hydrophobic surface: 500.711
• Hydrophilic surface: 205.154

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