PUBCHEM-ZINC03869950

MMsINC code: MMs03079100

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆S₂
• SMILES: S(S)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=59.2267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.393 g/mol
• logS: -1.79467
• SlogP: -1.5579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0581003
• Sterimol/B1: 2.94886
• Sterimol/B2: 3.81648
• Sterimol/B3: 4.40019
• Sterimol/B4: 4.73895
• Sterimol/L: 17.9294

Surface and Volume Properties

• Accessible surface: 553.993
• Positive charged surface: 337.365
• Negative charged surface: 216.628
• Volume: 278.125
• Hydrophobic surface: 200.71
• Hydrophilic surface: 353.283

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: 1