PUBCHEM-ZINC03870221

MMsINC code: MMs03079368

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₇S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CO
• InChI: InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=59.6376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.353 g/mol
• logS: -0.19725
• SlogP: -2.4529
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420296
• Sterimol/B1: 2.63206
• Sterimol/B2: 3.3785
• Sterimol/B3: 3.90183
• Sterimol/B4: 6.77233
• Sterimol/L: 17.8596

Surface and Volume Properties

• Accessible surface: 593.401
• Positive charged surface: 404.498
• Negative charged surface: 188.903
• Volume: 287.875
• Hydrophobic surface: 184.331
• Hydrophilic surface: 409.07

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0