PUBCHEM-ZINC02729439

MMsINC code: MMs02912810

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)C2CCCCC2)cc1
• InChI: InChI=1/C21H26N2O3S/c24-21(18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)27(25,26)22-16-15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,22H,2,5-6,9-10,15-16H2,(H,23,24)

Potential Energy
Epot(MMFF94)=49.0379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -5.10884
• SlogP: 3.72637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438292
• Sterimol/B1: 2.42404
• Sterimol/B2: 3.48449
• Sterimol/B3: 4.06743
• Sterimol/B4: 9.30643
• Sterimol/L: 19.1998

Surface and Volume Properties

• Accessible surface: 675.039
• Positive charged surface: 423.102
• Negative charged surface: 251.937
• Volume: 371.5
• Hydrophobic surface: 558.803
• Hydrophilic surface: 116.236

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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