ENAMINE-ZINC04581593

MMsINC code: MMs01549403

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄S
• SMILES: s1c2CCCc2cc1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O
• InChI: InChI=1/C21H24N2O4S/c1-3-14-7-4-5-9-16(14)22-19(24)12-23(2)20(25)13-27-21(26)18-11-15-8-6-10-17(15)28-18/h4-5,7,9,11H,3,6,8,10,12-13H2,1-2H3,(H,22,24)

Potential Energy
Epot(MMFF94)=114.257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.499 g/mol
• logS: -4.88557
• SlogP: 3.05301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644118
• Sterimol/B1: 2.54246
• Sterimol/B2: 3.73734
• Sterimol/B3: 6.87471
• Sterimol/B4: 7.34645
• Sterimol/L: 20.1817

Surface and Volume Properties

• Accessible surface: 707.614
• Positive charged surface: 465.312
• Negative charged surface: 242.302
• Volume: 378.25
• Hydrophobic surface: 583.056
• Hydrophilic surface: 124.558

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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