PUBCHEM-ZINC06096480

MMsINC code: MMs03542574

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆S
• SMILES: S(Cc1ccccc1)CC(N)C(=O)N(C(=O)CCC(N)C(O)=O)CC(O)=O
• InChI: InChI=1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20(8-15(22)23)16(24)13(19)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18-19H2,(H,22,23)(H,25,26)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=109.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.452 g/mol
• logS: -2.2623
• SlogP: 0.1454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438089
• Sterimol/B1: 3.27112
• Sterimol/B2: 3.54668
• Sterimol/B3: 4.06315
• Sterimol/B4: 5.93295
• Sterimol/L: 20.7967

Surface and Volume Properties

• Accessible surface: 659.602
• Positive charged surface: 389.247
• Negative charged surface: 270.355
• Volume: 354.5
• Hydrophobic surface: 303.217
• Hydrophilic surface: 356.385

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 0