PUBCHEM-ZINC05828410

MMsINC code: MMs03403901

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₅S
• SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(=O)N
• InChI: InChI=1/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=67.6044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.343 g/mol
• logS: -0.97359
• SlogP: -2.8054
• Reactive groups: 1

Topological Properties

• Globularity: 0.0310503
• Sterimol/B1: 2.72613
• Sterimol/B2: 3.35103
• Sterimol/B3: 4.09915
• Sterimol/B4: 5.3968
• Sterimol/L: 18.0434

Surface and Volume Properties

• Accessible surface: 549.56
• Positive charged surface: 366.06
• Negative charged surface: 183.5
• Volume: 262.5
• Hydrophobic surface: 179.474
• Hydrophilic surface: 370.086

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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