ENAMINE-ZINC03378484

MMsINC code: MMs01405386

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₄S
• SMILES: SCC(NC(=O)C(NC(=O)c1ccccc1C)C(C)C)C(O)=O
• InChI: InChI=1/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=100.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.428 g/mol
• logS: -3.89255
• SlogP: 1.24862
• Reactive groups: 1

Topological Properties

• Globularity: 0.141367
• Sterimol/B1: 2.90472
• Sterimol/B2: 2.91372
• Sterimol/B3: 6.02592
• Sterimol/B4: 6.62219
• Sterimol/L: 15.9584

Surface and Volume Properties

• Accessible surface: 575.911
• Positive charged surface: 351.223
• Negative charged surface: 224.688
• Volume: 317.25
• Hydrophobic surface: 379.639
• Hydrophilic surface: 196.272

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