NCID-ZINC01649354

MMsINC code: MMs02289378

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₉S₂
• SMILES: S(O)(=O)(=O)c1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(S(O)(=O)=O)cc1)C(O)=O
• InChI: InChI=1/C18H20N2O9S2/c19-15(9-11-1-5-13(6-2-11)30(24,25)26)17(21)20-16(18(22)23)10-12-3-7-14(8-4-12)31(27,28)29/h1-8,15-16H,9-10,19H2,(H,20,21)(H,22,23)(H,24,25,26)(H,27,28,29)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=71.2687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.495 g/mol
• logS: -3.20919
• SlogP: -1.26956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0909363
• Sterimol/B1: 2.48637
• Sterimol/B2: 5.16624
• Sterimol/B3: 5.92456
• Sterimol/B4: 7.97254
• Sterimol/L: 16.1494

Surface and Volume Properties

• Accessible surface: 685.756
• Positive charged surface: 326.94
• Negative charged surface: 358.816
• Volume: 377.625
• Hydrophobic surface: 284.28
• Hydrophilic surface: 401.476

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0