ENAMINE-ZINC02650799

MMsINC code: MMs01275296

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C(NC(=O)c2ccccc2C)CC(C)C)cc1
• InChI: InChI=1/C20H25N3O4S/c1-13(2)12-18(23-19(24)17-7-5-4-6-14(17)3)20(25)22-15-8-10-16(11-9-15)28(21,26)27/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=92.0484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.503 g/mol
• logS: -5.78739
• SlogP: 2.42562
• Reactive groups: 0

Topological Properties

• Globularity: 0.061886
• Sterimol/B1: 2.15051
• Sterimol/B2: 5.11751
• Sterimol/B3: 5.59694
• Sterimol/B4: 6.3723
• Sterimol/L: 18.6692

Surface and Volume Properties

• Accessible surface: 675.031
• Positive charged surface: 385.679
• Negative charged surface: 289.352
• Volume: 372.75
• Hydrophobic surface: 462.262
• Hydrophilic surface: 212.769

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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