PUBCHEM-ZINC03871647

MMsINC code: MMs03080615

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄S₂
• SMILES: s1cccc1SCC(C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC)C(=O)NO
• InChI: InChI=1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=120.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.65 g/mol
• logS: -6.01358
• SlogP: 3.09757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928704
• Sterimol/B1: 2.96765
• Sterimol/B2: 3.82725
• Sterimol/B3: 4.16073
• Sterimol/B4: 11.8378
• Sterimol/L: 17.256

Surface and Volume Properties

• Accessible surface: 727.659
• Positive charged surface: 443.604
• Negative charged surface: 284.055
• Volume: 449.625
• Hydrophobic surface: 531.724
• Hydrophilic surface: 195.935

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0