PUBCHEM-ZINC05887632

MMsINC code: MMs03429860

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆S
• SMILES: SC(C(O)C(=O)NCCC)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C18H31N3O6S/c1-4-8-19-15(23)13(22)14(28)16(24)20-12(10(3)5-2)17(25)21-9-6-7-11(21)18(26)27/h10-14,22,28H,4-9H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)/t10-,11-,12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=110.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.527 g/mol
• logS: -3.11135
• SlogP: -0.2216
• Reactive groups: 1

Topological Properties

• Globularity: 0.080888
• Sterimol/B1: 3.28508
• Sterimol/B2: 4.67103
• Sterimol/B3: 4.70701
• Sterimol/B4: 6.85308
• Sterimol/L: 18.9879

Surface and Volume Properties

• Accessible surface: 668.605
• Positive charged surface: 459.039
• Negative charged surface: 209.566
• Volume: 386.375
• Hydrophobic surface: 403.961
• Hydrophilic surface: 264.644

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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