AURORAFEINCHEMIE-ZINC04085536

MMsINC code: MMs00468123

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₄S
• SMILES: S1CC(N2C1c1c(cccc1)C2=O)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C17H20N2O4S/c1-3-9(2)13(17(22)23)18-14(20)12-8-24-16-11-7-5-4-6-10(11)15(21)19(12)16/h4-7,9,12-13,16H,3,8H2,1-2H3,(H,18,20)(H,22,23)/t9-,12+,13+,16+/m1/s1

Potential Energy
Epot(MMFF94)=89.6263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.423 g/mol
• logS: -3.98325
• SlogP: 1.9674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740267
• Sterimol/B1: 2.57338
• Sterimol/B2: 3.80623
• Sterimol/B3: 4.54782
• Sterimol/B4: 6.80146
• Sterimol/L: 16.6348

Surface and Volume Properties

• Accessible surface: 576.432
• Positive charged surface: 332.061
• Negative charged surface: 244.371
• Volume: 316.75
• Hydrophobic surface: 354.636
• Hydrophilic surface: 221.796

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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