COMGENEX-ZINC04877371

MMsINC code: MMs01165545

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₂S
• SMILES: S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NCCCCC
• InChI: InChI=1/C20H30N2O2S/c1-5-6-9-12-21-18(23)17-13-25-20(14(2)3)22(17)19(24)16-11-8-7-10-15(16)4/h7-8,10-11,14,17,20H,5-6,9,12-13H2,1-4H3,(H,21,23)/t17-,20+/m1/s1

Potential Energy
Epot(MMFF94)=104.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.538 g/mol
• logS: -5.38313
• SlogP: 3.84112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957695
• Sterimol/B1: 3.33824
• Sterimol/B2: 5.48725
• Sterimol/B3: 5.70786
• Sterimol/B4: 7.03127
• Sterimol/L: 16.2907

Surface and Volume Properties

• Accessible surface: 636.391
• Positive charged surface: 436.096
• Negative charged surface: 200.295
• Volume: 370.875
• Hydrophobic surface: 520.822
• Hydrophilic surface: 115.569

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