NCID-ZINC05493702

MMsINC code: MMs02467009

• Type: Neutral
• Formula: C₂₂H₂₇NO₅S
• SMILES: S(=O)(=O)(CC(=O)CC(=O)C(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C
• InChI: InChI=1/C22H27NO5S/c1-13-2-4-19(5-3-13)29(27,28)12-18(24)11-20(25)22(26)23-21-16-7-14-6-15(9-16)10-17(21)8-14/h2-5,14-17,21H,6-12H2,1H3,(H,23,26)/t14-,15+,16-,17+,21-

Potential Energy
Epot(MMFF94)=73.7308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.526 g/mol
• logS: -5.41772
• SlogP: 2.23792
• Reactive groups: 1

Topological Properties

• Globularity: 0.0382931
• Sterimol/B1: 3.2288
• Sterimol/B2: 3.2459
• Sterimol/B3: 4.79033
• Sterimol/B4: 5.02293
• Sterimol/L: 21.7404

Surface and Volume Properties

• Accessible surface: 679.529
• Positive charged surface: 431.901
• Negative charged surface: 247.628
• Volume: 381.5
• Hydrophobic surface: 539.806
• Hydrophilic surface: 139.723

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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