NCID-ZINC01597145

MMsINC code: MMs02251064

• Type: Ionized
• Formula: C₁₉H₂₁N₂O₆S-
• SMILES: S(=O)(=O)(NC(CCC(=O)Nc1ccc(OC)cc1)C(=O)[O-])c1ccc(cc1)C
• InChI: InChI=1/C19H22N2O6S/c1-13-3-9-16(10-4-13)28(25,26)21-17(19(23)24)11-12-18(22)20-14-5-7-15(27-2)8-6-14/h3-10,17,21H,11-12H2,1-2H3,(H,20,22)(H,23,24)/p-1/t17-/m1/s1

Potential Energy
Epot(MMFF94)=51.2356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.451 g/mol
• logS: -4.08357
• SlogP: 0.81932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573913
• Sterimol/B1: 2.55889
• Sterimol/B2: 3.33452
• Sterimol/B3: 4.28301
• Sterimol/B4: 9.14204
• Sterimol/L: 17.2947

Surface and Volume Properties

• Accessible surface: 622.244
• Positive charged surface: 343.818
• Negative charged surface: 278.427
• Volume: 364
• Hydrophobic surface: 424.153
• Hydrophilic surface: 198.091

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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