PHARMEK-ZINC04311829

MMsINC code: MMs02624425

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄S
• SMILES: s1cccc1C1N(CCCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C22H24N2O4S/c25-20(16-6-2-1-3-7-16)18-19(17-8-4-15-29-17)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,18-19H,5,9-14H2/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=84.7503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.51 g/mol
• logS: -3.95875
• SlogP: 2.5174
• Reactive groups: 0

Topological Properties

• Globularity: 0.104293
• Sterimol/B1: 3.28166
• Sterimol/B2: 4.25854
• Sterimol/B3: 5.54662
• Sterimol/B4: 9.236
• Sterimol/L: 18.6506

Surface and Volume Properties

• Accessible surface: 687.175
• Positive charged surface: 415.936
• Negative charged surface: 271.239
• Volume: 387.5
• Hydrophobic surface: 575.966
• Hydrophilic surface: 111.209

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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