CHEMDIV-ZINC05026269

MMsINC code: MMs00979940

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(=O)(=O)(NC(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)CCCC(O)=O
• InChI: InChI=1/C21H24N2O5S/c1-15(16-6-3-2-4-7-16)22-29(27,28)18-10-11-19-17(14-18)12-13-23(19)20(24)8-5-9-21(25)26/h2-4,6-7,10-11,14-15,22H,5,8-9,12-13H2,1H3,(H,25,26)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=44.6502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -3.55939
• SlogP: 2.96557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0627672
• Sterimol/B1: 2.55385
• Sterimol/B2: 3.88781
• Sterimol/B3: 4.99003
• Sterimol/B4: 6.18716
• Sterimol/L: 21.9688

Surface and Volume Properties

• Accessible surface: 684.069
• Positive charged surface: 400.702
• Negative charged surface: 283.367
• Volume: 381.375
• Hydrophobic surface: 468.529
• Hydrophilic surface: 215.54

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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