PUBCHEM-ZINC04534316

MMsINC code: MMs03130988

• Type: Neutral
• Formula: C₁₄H₂₅N₃O₆S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCC
• InChI: InChI=1/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=55.7709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.435 g/mol
• logS: -1.73849
• SlogP: -0.6026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375435
• Sterimol/B1: 2.29591
• Sterimol/B2: 2.66088
• Sterimol/B3: 3.3258
• Sterimol/B4: 12.9962
• Sterimol/L: 18.292

Surface and Volume Properties

• Accessible surface: 676.311
• Positive charged surface: 458.152
• Negative charged surface: 218.16
• Volume: 330.75
• Hydrophobic surface: 304.23
• Hydrophilic surface: 372.081

Pharmacophoric Properties

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