PUBCHEM-ZINC05420358

MMsINC code: MMs03263792

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆S
• SMILES: SC(C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C
• InChI: InChI=1/C11H19N3O6S/c1-5(21)9(10(18)13-4-8(16)17)14-7(15)3-2-6(12)11(19)20/h5-6,9,21H,2-4,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t5-,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=61.3497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.354 g/mol
• logS: -1.01808
• SlogP: -1.8176
• Reactive groups: 1

Topological Properties

• Globularity: 0.0680288
• Sterimol/B1: 2.54229
• Sterimol/B2: 2.98934
• Sterimol/B3: 4.49225
• Sterimol/B4: 6.15816
• Sterimol/L: 17.886

Surface and Volume Properties

• Accessible surface: 549.931
• Positive charged surface: 336.957
• Negative charged surface: 212.974
• Volume: 275.875
• Hydrophobic surface: 173.935
• Hydrophilic surface: 375.996

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1