COMGENEX-ZINC06734221

MMsINC code: MMs01197006

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₂S
• SMILES: S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCCC
• InChI: InChI=1/C20H28N2O2S/c1-2-13-21-18(23)17-14-25-20(16-11-7-4-8-12-16)22(17)19(24)15-9-5-3-6-10-15/h3,5-6,9-10,16-17,20H,2,4,7-8,11-14H2,1H3,(H,21,23)/t17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=105.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.522 g/mol
• logS: -5.32239
• SlogP: 3.6768
• Reactive groups: 0

Topological Properties

• Globularity: 0.132408
• Sterimol/B1: 3.33803
• Sterimol/B2: 5.23543
• Sterimol/B3: 5.23802
• Sterimol/B4: 5.2757
• Sterimol/L: 16.28

Surface and Volume Properties

• Accessible surface: 600.853
• Positive charged surface: 417.23
• Negative charged surface: 183.624
• Volume: 355.625
• Hydrophobic surface: 497.26
• Hydrophilic surface: 103.593

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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