PHARMEK-ZINC01774960

MMsINC code: MMs02621859

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄S
• SMILES: s1cccc1C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C24H28N2O4S/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-15-31-19)23(28)24(29)26(21)10-9-25-11-13-30-14-12-25/h3-8,15-16,20-21H,9-14H2,1-2H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=96.2172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.564 g/mol
• logS: -5.26134
• SlogP: 3.2507
• Reactive groups: 0

Topological Properties

• Globularity: 0.115908
• Sterimol/B1: 2.54567
• Sterimol/B2: 3.87933
• Sterimol/B3: 4.94323
• Sterimol/B4: 12.1929
• Sterimol/L: 17.1487

Surface and Volume Properties

• Accessible surface: 725.037
• Positive charged surface: 453.412
• Negative charged surface: 271.624
• Volume: 421.125
• Hydrophobic surface: 574.587
• Hydrophilic surface: 150.45

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