PUBCHEM-ZINC04503567

MMsINC code: MMs03126400

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₂S
• SMILES: S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NCCCC
• InChI: InChI=1/C22H32N2O2S/c1-3-4-14-23-20(25)19-15-27-22(17-11-6-5-7-12-17)24(19)21(26)18-13-9-8-10-16(18)2/h8-10,13,17,19,22H,3-7,11-12,14-15H2,1-2H3,(H,23,25)/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=108.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.576 g/mol
• logS: -6.31153
• SlogP: 4.37532
• Reactive groups: 0

Topological Properties

• Globularity: 0.117877
• Sterimol/B1: 4.25791
• Sterimol/B2: 4.38267
• Sterimol/B3: 5.0693
• Sterimol/B4: 5.13448
• Sterimol/L: 17.4455

Surface and Volume Properties

• Accessible surface: 643.513
• Positive charged surface: 457.904
• Negative charged surface: 185.61
• Volume: 394.375
• Hydrophobic surface: 547.427
• Hydrophilic surface: 96.086

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