CHEMDIV-ZINC04885232

MMsINC code: MMs00961166

• Type: Ionized
• Formula: C₂₁H₁₉N₂O₄S-
• SMILES: S(CC(=O)[O-])c1c2CCCCc2nc2c1ccc(c2)C(=O)NCc1occc1
• InChI: InChI=1/C21H20N2O4S/c24-19(25)12-28-20-15-5-1-2-6-17(15)23-18-10-13(7-8-16(18)20)21(26)22-11-14-4-3-9-27-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,22,26)(H,24,25)/p-1

Potential Energy
Epot(MMFF94)=56.0336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -6.00552
• SlogP: 2.74494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287388
• Sterimol/B1: 2.63775
• Sterimol/B2: 3.9143
• Sterimol/B3: 5.62883
• Sterimol/B4: 6.61373
• Sterimol/L: 18.8344

Surface and Volume Properties

• Accessible surface: 644.081
• Positive charged surface: 355.038
• Negative charged surface: 285.684
• Volume: 359
• Hydrophobic surface: 453.979
• Hydrophilic surface: 190.102

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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