CHEMDIV-ZINC06919319

MMsINC code: MMs01062831

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₂S
• SMILES: S(CC(=O)NCCc1ccccc1)c1ncccc1C(=O)NC1CCCCC1C
• InChI: InChI=1/C23H29N3O2S/c1-17-8-5-6-12-20(17)26-22(28)19-11-7-14-25-23(19)29-16-21(27)24-15-13-18-9-3-2-4-10-18/h2-4,7,9-11,14,17,20H,5-6,8,12-13,15-16H2,1H3,(H,24,27)(H,26,28)/t17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.6949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.57 g/mol
• logS: -5.28038
• SlogP: 3.84107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430945
• Sterimol/B1: 2.12188
• Sterimol/B2: 3.88295
• Sterimol/B3: 6.73907
• Sterimol/B4: 7.32008
• Sterimol/L: 21.6978

Surface and Volume Properties

• Accessible surface: 732.195
• Positive charged surface: 500.296
• Negative charged surface: 231.9
• Volume: 408
• Hydrophobic surface: 612.17
• Hydrophilic surface: 120.025

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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