ENAMINE-ZINC03393849

MMsINC code: MMs01415438

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₃S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C20H23N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-20(24)7-3-4-16-14-23-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,23H,3-4,7,12-13H2,(H,22,24)(H2,21,25,26)

Potential Energy
Epot(MMFF94)=28.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.488 g/mol
• logS: -4.02205
• SlogP: 2.49684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388242
• Sterimol/B1: 2.34361
• Sterimol/B2: 2.93442
• Sterimol/B3: 5.05385
• Sterimol/B4: 6.59111
• Sterimol/L: 21.9768

Surface and Volume Properties

• Accessible surface: 688.206
• Positive charged surface: 408.301
• Negative charged surface: 275.186
• Volume: 360.375
• Hydrophobic surface: 460.373
• Hydrophilic surface: 227.833

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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