PUBCHEM-ZINC06213758

MMsINC code: MMs03617027

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₆S
• SMILES: SCC(NC(=O)CCCC(N)C(O)=O)C(=O)NC(CC)C(O)=O
• InChI: InChI=1/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=76.2833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.408 g/mol
• logS: -1.42162
• SlogP: -1.0374
• Reactive groups: 1

Topological Properties

• Globularity: 0.0561928
• Sterimol/B1: 2.48701
• Sterimol/B2: 2.60193
• Sterimol/B3: 5.80434
• Sterimol/B4: 6.46776
• Sterimol/L: 18.7406

Surface and Volume Properties

• Accessible surface: 610.954
• Positive charged surface: 411.918
• Negative charged surface: 199.036
• Volume: 308.5
• Hydrophobic surface: 260.929
• Hydrophilic surface: 350.025

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