ENAMINE-ZINC06785465

MMsINC code: MMs01696268

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2cc3c(cc2)cccc3)CC1
• InChI: InChI=1/C20H21N3O5S/c1-20(15-7-6-13-4-2-3-5-14(13)10-15)18(25)23(19(26)22-20)11-17(24)21-16-8-9-29(27,28)12-16/h2-7,10,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,26)/t16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=62.3538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.64183
• SlogP: 1.2216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560834
• Sterimol/B1: 1.969
• Sterimol/B2: 3.67844
• Sterimol/B3: 5.15344
• Sterimol/B4: 6.10657
• Sterimol/L: 19.9946

Surface and Volume Properties

• Accessible surface: 653.954
• Positive charged surface: 353.381
• Negative charged surface: 290.216
• Volume: 364
• Hydrophobic surface: 440.707
• Hydrophilic surface: 213.247

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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