AURORAFEINCHEMIE-ZINC05197034

MMsINC code: MMs00472730

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₃S
• SMILES: S(CCC(NC(=O)NC1CCCc2c1cccc2)C(OC)=O)C
• InChI: InChI=1/C17H24N2O3S/c1-22-16(20)15(10-11-23-2)19-17(21)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14-15H,5,7,9-11H2,1-2H3,(H2,18,19,21)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=38.6739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.456 g/mol
• logS: -3.87491
• SlogP: 2.75337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0359356
• Sterimol/B1: 2.1164
• Sterimol/B2: 2.96432
• Sterimol/B3: 3.05932
• Sterimol/B4: 9.93632
• Sterimol/L: 15.8868

Surface and Volume Properties

• Accessible surface: 614.562
• Positive charged surface: 421.746
• Negative charged surface: 192.817
• Volume: 327.375
• Hydrophobic surface: 503.954
• Hydrophilic surface: 110.608

Pharmacophoric Properties

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