PUBCHEM-ZINC04096455

MMsINC code: MMs03089926

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆S
• SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O
• InChI: InChI=1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=47.3731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.354 g/mol
• logS: -0.57279
• SlogP: -1.816
• Reactive groups: 1

Topological Properties

• Globularity: 0.0274609
• Sterimol/B1: 2.72507
• Sterimol/B2: 3.33921
• Sterimol/B3: 4.11564
• Sterimol/B4: 5.49274
• Sterimol/L: 19.2662

Surface and Volume Properties

• Accessible surface: 573.451
• Positive charged surface: 382.421
• Negative charged surface: 191.03
• Volume: 277.125
• Hydrophobic surface: 223.343
• Hydrophilic surface: 350.108

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