AURORAFEINCHEMIE-ZINC04027381

MMsINC code: MMs00462149

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=102.152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -4.14095
• SlogP: 1.96019
• Reactive groups: 0

Topological Properties

• Globularity: 0.268764
• Sterimol/B1: 2.34244
• Sterimol/B2: 3.17232
• Sterimol/B3: 5.64077
• Sterimol/B4: 10.237
• Sterimol/L: 14.6814

Surface and Volume Properties

• Accessible surface: 629.844
• Positive charged surface: 385.112
• Negative charged surface: 244.732
• Volume: 378
• Hydrophobic surface: 487.047
• Hydrophilic surface: 142.797

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1