PUBCHEM-ZINC04591759

MMsINC code: MMs03138890

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCC1O)C
• InChI: InChI=1/C21H26N2O4S/c1-28(26,27)23(15-16-9-3-2-4-10-16)19-13-7-5-11-17(19)21(25)22-18-12-6-8-14-20(18)24/h2-5,7,9-11,13,18,20,24H,6,8,12,14-15H2,1H3,(H,22,25)/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=96.2332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -3.96585
• SlogP: 2.9525
• Reactive groups: 0

Topological Properties

• Globularity: 0.222147
• Sterimol/B1: 2.56381
• Sterimol/B2: 5.28678
• Sterimol/B3: 6.1504
• Sterimol/B4: 7.33968
• Sterimol/L: 14.035

Surface and Volume Properties

• Accessible surface: 595.292
• Positive charged surface: 389.451
• Negative charged surface: 205.841
• Volume: 376.125
• Hydrophobic surface: 501.549
• Hydrophilic surface: 93.743

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1