ENAMINE-ZINC03203323

MMsINC code: MMs01305048

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆S₂
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C19H23N3O6S2/c1-13-11-22(12-14(2)28-13)30(26,27)18-7-3-15(4-8-18)19(23)21-16-5-9-17(10-6-16)29(20,24)25/h3-10,13-14H,11-12H2,1-2H3,(H,21,23)(H2,20,24,25)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=77.6893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.54 g/mol
• logS: -4.44094
• SlogP: 1.3842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631803
• Sterimol/B1: 2.09014
• Sterimol/B2: 4.17892
• Sterimol/B3: 4.81251
• Sterimol/B4: 7.82483
• Sterimol/L: 19.214

Surface and Volume Properties

• Accessible surface: 673.99
• Positive charged surface: 382.646
• Negative charged surface: 291.344
• Volume: 381.75
• Hydrophobic surface: 400.095
• Hydrophilic surface: 273.895

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0