ENAMINE-ZINC03531429

MMsINC code: MMs01493949

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₅S
• SMILES: S1(=O)(=O)CC(NC(=O)COC(=O)c2cc3c4CC(CCc4[nH]c3cc2)C)CC1
• InChI: InChI=1/C20H24N2O5S/c1-12-2-4-17-15(8-12)16-9-13(3-5-18(16)22-17)20(24)27-10-19(23)21-14-6-7-28(25,26)11-14/h3,5,9,12,14,22H,2,4,6-8,10-11H2,1H3,(H,21,23)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=62.6325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.487 g/mol
• logS: -4.29489
• SlogP: 1.75274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0176842
• Sterimol/B1: 2.35087
• Sterimol/B2: 3.51488
• Sterimol/B3: 3.69923
• Sterimol/B4: 7.14297
• Sterimol/L: 21.3805

Surface and Volume Properties

• Accessible surface: 680.849
• Positive charged surface: 437.707
• Negative charged surface: 237.694
• Volume: 363.875
• Hydrophobic surface: 472.309
• Hydrophilic surface: 208.54

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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