PUBCHEM-ZINC06096480

MMsINC code: MMs03542575

• Type: Ionized
• Formula: C₁₇H₂₂N₃O₆S-
• SMILES: S(Cc1ccccc1)CC(N)C(=O)N(C(=O)CCC([NH3+])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)/p-1/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=66.3984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.444 g/mol
• logS: -2.75881
• SlogP: -3.2408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458882
• Sterimol/B1: 3.20472
• Sterimol/B2: 3.30402
• Sterimol/B3: 3.89315
• Sterimol/B4: 5.77704
• Sterimol/L: 20.6618

Surface and Volume Properties

• Accessible surface: 644.888
• Positive charged surface: 360.288
• Negative charged surface: 284.6
• Volume: 359.625
• Hydrophobic surface: 317.887
• Hydrophilic surface: 327.001

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 1
• 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