BACHEM-ZINC02391051

MMsINC code: MMs00483052

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄S
• SMILES: S(CCC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O)C
• InChI: InChI=1/C16H23N3O4S/c1-24-8-7-12(17)15(22)19-13(16(23)18-10-14(20)21)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,17H2,1H3,(H,18,23)(H,19,22)(H,20,21)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=76.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.443 g/mol
• logS: -2.6459
• SlogP: -0.00493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0912433
• Sterimol/B1: 2.39798
• Sterimol/B2: 5.21563
• Sterimol/B3: 5.25385
• Sterimol/B4: 8.95063
• Sterimol/L: 16.4708

Surface and Volume Properties

• Accessible surface: 641.842
• Positive charged surface: 394.153
• Negative charged surface: 247.689
• Volume: 335.25
• Hydrophobic surface: 386.872
• Hydrophilic surface: 254.97

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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