BACHEM-ZINC04899572

MMsINC code: MMs00485048

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₆S
• SMILES: S(CCC(NC(=O)C)C(=O)NC(C(=O)NC(C(O)=O)CO)C)C
• InChI: InChI=1/C13H23N3O6S/c1-7(11(19)16-10(6-17)13(21)22)14-12(20)9(4-5-23-3)15-8(2)18/h7,9-10,17H,4-6H2,1-3H3,(H,14,20)(H,15,18)(H,16,19)(H,21,22)/t7-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=76.7756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.408 g/mol
• logS: -1.42977
• SlogP: -1.6894
• Reactive groups: 0

Topological Properties

• Globularity: 0.060302
• Sterimol/B1: 2.44718
• Sterimol/B2: 3.63905
• Sterimol/B3: 5.04872
• Sterimol/B4: 7.68147
• Sterimol/L: 16.7335

Surface and Volume Properties

• Accessible surface: 622.875
• Positive charged surface: 408.644
• Negative charged surface: 214.231
• Volume: 314.75
• Hydrophobic surface: 340.643
• Hydrophilic surface: 282.232

Pharmacophoric Properties

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