PUBCHEM-ZINC05167378

MMsINC code: MMs03219609

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₆S
• SMILES: S(CC(NC(=O)C)C(O)=O)CCCC\C=C(/NC(=O)C1CC1(C)C)\C(O)=O
• InChI: InChI=1/C18H28N2O6S/c1-11(21)19-14(17(25)26)10-27-8-6-4-5-7-13(16(23)24)20-15(22)12-9-18(12,2)3/h7,12,14H,4-6,8-10H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b13-7-/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=84.511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.496 g/mol
• logS: -3.12273
• SlogP: 1.61
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562546
• Sterimol/B1: 2.72939
• Sterimol/B2: 2.78815
• Sterimol/B3: 4.90385
• Sterimol/B4: 9.27156
• Sterimol/L: 17.7176

Surface and Volume Properties

• Accessible surface: 734.321
• Positive charged surface: 486.139
• Negative charged surface: 248.183
• Volume: 377.75
• Hydrophobic surface: 440.309
• Hydrophilic surface: 294.012

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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