ENAMINE-ZINC03334614

MMsINC code: MMs01378968

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄S
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H24N2O4S/c24-21(22-20-7-3-5-16-4-1-2-6-19(16)20)17-8-10-18(11-9-17)28(25,26)23-12-14-27-15-13-23/h1-2,4,6,8-11,20H,3,5,7,12-15H2,(H,22,24)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=85.7201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.499 g/mol
• logS: -4.40481
• SlogP: 2.61037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477261
• Sterimol/B1: 2.79484
• Sterimol/B2: 3.27099
• Sterimol/B3: 4.57108
• Sterimol/B4: 7.05704
• Sterimol/L: 18.2762

Surface and Volume Properties

• Accessible surface: 649.205
• Positive charged surface: 415.947
• Negative charged surface: 233.258
• Volume: 369.5
• Hydrophobic surface: 553.12
• Hydrophilic surface: 96.085

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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