PUBCHEM-ZINC06269739

MMsINC code: MMs03650425

• Type: Ionized
• Formula: C₂₁H₁₉N₂O₄S-
• SMILES: S(=O)(=O)(NCC(Nc1ccccc1C(=O)[O-])c1ccccc1)c1ccccc1
• InChI: InChI=1/C21H20N2O4S/c24-21(25)18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-22-28(26,27)17-11-5-2-6-12-17/h1-14,20,22-23H,15H2,(H,24,25)/p-1/t20-/m1/s1

Potential Energy
Epot(MMFF94)=57.2707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -4.81141
• SlogP: 2.2773
• Reactive groups: 0

Topological Properties

• Globularity: 0.16287
• Sterimol/B1: 2.43987
• Sterimol/B2: 3.33926
• Sterimol/B3: 6.03552
• Sterimol/B4: 10.0055
• Sterimol/L: 15.7825

Surface and Volume Properties

• Accessible surface: 643.502
• Positive charged surface: 313.396
• Negative charged surface: 330.106
• Volume: 364
• Hydrophobic surface: 495.679
• Hydrophilic surface: 147.823

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1