PUBCHEM-ZINC04854157

MMsINC code: MMs03178751

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1ccc(OCC)cc1
• InChI: InChI=1/C21H26N2O4S/c1-2-27-19-10-12-20(13-11-19)28(25,26)23-14-6-9-18(16-23)21(24)22-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,18H,2,6,9,14-16H2,1H3,(H,22,24)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=46.3275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -3.92536
• SlogP: 3.0688
• Reactive groups: 0

Topological Properties

• Globularity: 0.102798
• Sterimol/B1: 2.15258
• Sterimol/B2: 4.09105
• Sterimol/B3: 4.54772
• Sterimol/B4: 9.85556
• Sterimol/L: 16.8783

Surface and Volume Properties

• Accessible surface: 682.299
• Positive charged surface: 428.959
• Negative charged surface: 253.34
• Volume: 382
• Hydrophobic surface: 553.249
• Hydrophilic surface: 129.05

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