PUBCHEM-ZINC03874920

MMsINC code: MMs03082667

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆S
• SMILES: S(Cc1ccccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=76.6961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.452 g/mol
• logS: -2.46219
• SlogP: 0.0639
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612906
• Sterimol/B1: 2.3935
• Sterimol/B2: 3.29118
• Sterimol/B3: 3.91505
• Sterimol/B4: 13.2919
• Sterimol/L: 17.1636

Surface and Volume Properties

• Accessible surface: 705.984
• Positive charged surface: 436.41
• Negative charged surface: 269.575
• Volume: 359
• Hydrophobic surface: 356.344
• Hydrophilic surface: 349.64

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: 0