FDA-ZINC03830893

MMsINC code: MMs01726810

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆S
• SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)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+/m1/s1

Potential Energy
Epot(MMFF94)=61.8035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.327 g/mol
• logS: -0.69087
• SlogP: -2.2061
• Reactive groups: 1

Topological Properties

• Globularity: 0.0510186
• Sterimol/B1: 3.17984
• Sterimol/B2: 3.44086
• Sterimol/B3: 3.9439
• Sterimol/B4: 5.43746
• Sterimol/L: 17.8896

Surface and Volume Properties

• Accessible surface: 545.724
• Positive charged surface: 357.926
• Negative charged surface: 187.798
• Volume: 258.875
• Hydrophobic surface: 183.767
• Hydrophilic surface: 361.957

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