PUBCHEM-ZINC06051304

MMsINC code: MMs03515830

• Type: Neutral
• Formula: C₂₂H₃₃NO₃S
• SMILES: S1CC(N(C(=O)C(CCCC)CC)C1c1ccc(cc1)C(C)(C)C)C(O)=O
• InChI: InChI=1/C22H33NO3S/c1-6-8-9-15(7-2)19(24)23-18(21(25)26)14-27-20(23)16-10-12-17(13-11-16)22(3,4)5/h10-13,15,18,20H,6-9,14H2,1-5H3,(H,25,26)/t15-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=106.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.576 g/mol
• logS: -6.93367
• SlogP: 5.3232
• Reactive groups: 0

Topological Properties

• Globularity: 0.310608
• Sterimol/B1: 2.56518
• Sterimol/B2: 3.00987
• Sterimol/B3: 7.55296
• Sterimol/B4: 10.8798
• Sterimol/L: 14.5699

Surface and Volume Properties

• Accessible surface: 649.456
• Positive charged surface: 424.431
• Negative charged surface: 225.025
• Volume: 398.125
• Hydrophobic surface: 425.765
• Hydrophilic surface: 223.691

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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