ENAMINE-ZINC03348354

MMsINC code: MMs01387844

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)CCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C21H23N3O5S/c22-30(27,28)17-8-5-15(6-9-17)11-12-23-20(25)14-29-21(26)10-7-16-13-24-19-4-2-1-3-18(16)19/h1-6,8-9,13,24H,7,10-12,14H2,(H,23,25)(H2,22,27,28)

Potential Energy
Epot(MMFF94)=37.8965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.497 g/mol
• logS: -4.22845
• SlogP: 1.64994
• Reactive groups: 1

Topological Properties

• Globularity: 0.0285565
• Sterimol/B1: 2.32169
• Sterimol/B2: 2.80177
• Sterimol/B3: 5.21097
• Sterimol/B4: 6.48023
• Sterimol/L: 24.4105

Surface and Volume Properties

• Accessible surface: 745.276
• Positive charged surface: 437.488
• Negative charged surface: 303.069
• Volume: 388.375
• Hydrophobic surface: 472.954
• Hydrophilic surface: 272.322

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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