ENAMINE-ZINC03246225

MMsINC code: MMs01327841

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C21H24N2O5S/c1-23(2)29(26,27)17-10-5-9-16(13-17)21(25)28-14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,13,19H,6,8,12,14H2,1-2H3,(H,22,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=74.0043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -4.5215
• SlogP: 2.38297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357717
• Sterimol/B1: 2.5563
• Sterimol/B2: 3.39401
• Sterimol/B3: 4.54399
• Sterimol/B4: 7.03065
• Sterimol/L: 20.4684

Surface and Volume Properties

• Accessible surface: 690.752
• Positive charged surface: 448.855
• Negative charged surface: 241.896
• Volume: 381.75
• Hydrophobic surface: 559.134
• Hydrophilic surface: 131.618

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