NIH-ZINC06551913

MMsINC code: MMs02540389

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₄S₃
• SMILES: s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2CC)cc1)C1CC1
• InChI: InChI=1/C21H28N2O4S3/c1-2-17-6-3-4-14-22(17)29(24,25)20-10-12-21(13-11-20)30(26,27)23(18-8-9-18)16-19-7-5-15-28-19/h5,7,10-13,15,17-18H,2-4,6,8-9,14,16H2,1H3/t17-/m1/s1

Potential Energy
Epot(MMFF94)=101.865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.663 g/mol
• logS: -4.62208
• SlogP: 4.321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711821
• Sterimol/B1: 2.24899
• Sterimol/B2: 4.18457
• Sterimol/B3: 4.74633
• Sterimol/B4: 7.62381
• Sterimol/L: 18.1333

Surface and Volume Properties

• Accessible surface: 671.78
• Positive charged surface: 379.587
• Negative charged surface: 292.194
• Volume: 416
• Hydrophobic surface: 511.424
• Hydrophilic surface: 160.356

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1