PUBCHEM-ZINC05853747

MMsINC code: MMs03418388

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆S
• SMILES: SCC(NC(=O)CCCC(N)C(O)=O)C(=O)NC(C(C)=C)C(O)=O
• InChI: InChI=1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=83.6106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.419 g/mol
• logS: -1.40582
• SlogP: -0.8713
• Reactive groups: 1

Topological Properties

• Globularity: 0.0362993
• Sterimol/B1: 2.13432
• Sterimol/B2: 4.77451
• Sterimol/B3: 4.82486
• Sterimol/B4: 5.65065
• Sterimol/L: 19.0789

Surface and Volume Properties

• Accessible surface: 639.922
• Positive charged surface: 405.687
• Negative charged surface: 234.235
• Volume: 324.875
• Hydrophobic surface: 284.942
• Hydrophilic surface: 354.98

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0