PUBCHEM-ZINC03871996

MMsINC code: MMs03080887

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₈S
• SMILES: S1C2N(C(=O)C2NC(=O)CCCC(N)C(O)=O)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=89.9157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.423 g/mol
• logS: -1.96497
• SlogP: -1.1297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0190218
• Sterimol/B1: 2.23627
• Sterimol/B2: 2.9203
• Sterimol/B3: 3.04065
• Sterimol/B4: 6.84947
• Sterimol/L: 22.1828

Surface and Volume Properties

• Accessible surface: 676.334
• Positive charged surface: 401.927
• Negative charged surface: 248.355
• Volume: 349
• Hydrophobic surface: 272.739
• Hydrophilic surface: 403.595

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1