CHEMBRIDGE-ZINC04545808

MMsINC code: MMs00771178

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₂S
• SMILES: S(Cc1ccccc1)C(C(=O)Nc1ccccc1C(=O)NC1CCCCC1)C
• InChI: InChI=1/C23H28N2O2S/c1-17(28-16-18-10-4-2-5-11-18)22(26)25-21-15-9-8-14-20(21)23(27)24-19-12-6-3-7-13-19/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=90.5879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.555 g/mol
• logS: -6.29123
• SlogP: 5.2759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644517
• Sterimol/B1: 2.11598
• Sterimol/B2: 5.9222
• Sterimol/B3: 6.20433
• Sterimol/B4: 6.84022
• Sterimol/L: 19.5337

Surface and Volume Properties

• Accessible surface: 718.295
• Positive charged surface: 455.175
• Negative charged surface: 263.121
• Volume: 395
• Hydrophobic surface: 619.691
• Hydrophilic surface: 98.604

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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