SPECS-ZINC01003700

MMsINC code: MMs03935051

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C22H26N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,25)(H,26,27)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=70.8873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.525 g/mol
• logS: -4.36005
• SlogP: 3.6032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877538
• Sterimol/B1: 2.5683
• Sterimol/B2: 3.75822
• Sterimol/B3: 4.8722
• Sterimol/B4: 7.78014
• Sterimol/L: 18.5613

Surface and Volume Properties

• Accessible surface: 678.035
• Positive charged surface: 431.417
• Negative charged surface: 246.618
• Volume: 397.5
• Hydrophobic surface: 529.126
• Hydrophilic surface: 148.909

Pharmacophoric Properties

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