PUBCHEM-ZINC04096067

MMsINC code: MMs03089706

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₄S
• SMILES: SCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=95.4484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.455 g/mol
• logS: -4.30877
• SlogP: 1.25917
• Reactive groups: 1

Topological Properties

• Globularity: 0.142147
• Sterimol/B1: 2.8965
• Sterimol/B2: 4.18114
• Sterimol/B3: 6.51794
• Sterimol/B4: 8.37468
• Sterimol/L: 15.1122

Surface and Volume Properties

• Accessible surface: 619.352
• Positive charged surface: 374.752
• Negative charged surface: 244.599
• Volume: 335.125
• Hydrophobic surface: 392.17
• Hydrophilic surface: 227.182

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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