AURORAFEINCHEMIE-ZINC02242506

MMsINC code: MMs00452164

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)NC(Cc2ccccc2)C(O)=O)cc1
• InChI: InChI=1/C16H17N3O5S/c17-25(23,24)13-8-6-12(7-9-13)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,23,24)(H2,18,19,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=33.8944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.394 g/mol
• logS: -3.48001
• SlogP: 1.15137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0735998
• Sterimol/B1: 2.53782
• Sterimol/B2: 3.41
• Sterimol/B3: 3.99554
• Sterimol/B4: 9.23495
• Sterimol/L: 16.0466

Surface and Volume Properties

• Accessible surface: 604.156
• Positive charged surface: 321.189
• Negative charged surface: 282.967
• Volume: 312.375
• Hydrophobic surface: 342.67
• Hydrophilic surface: 261.486

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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