SIAL-ZINC04507530

MMsINC code: MMs03916194

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₈S
• SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C13H21N3O8S/c14-6(12(21)22)1-3-9(17)15-8(5-25)11(20)16-7(13(23)24)2-4-10(18)19/h6-8,25H,1-5,14H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)(H,23,24)/t6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=63.7632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.39 g/mol
• logS: -0.7704
• SlogP: -1.9727
• Reactive groups: 1

Topological Properties

• Globularity: 0.0663295
• Sterimol/B1: 3.35223
• Sterimol/B2: 4.96544
• Sterimol/B3: 5.10563
• Sterimol/B4: 5.3865
• Sterimol/L: 18.1362

Surface and Volume Properties

• Accessible surface: 633.091
• Positive charged surface: 404.72
• Negative charged surface: 228.37
• Volume: 317.25
• Hydrophobic surface: 208.435
• Hydrophilic surface: 424.656

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0