CHEMBLOCK-ZINC04698002

MMsINC code: MMs00570526

• Type: Ionized
• Formula: C₂₀H₂₄NO₄S-
• SMILES: S(CCC(NC(=O)c1ccc(cc1)C#CC1(O)CCCCC1)C(=O)[O-])C
• InChI: InChI=1/C20H25NO4S/c1-26-14-10-17(19(23)24)21-18(22)16-7-5-15(6-8-16)9-13-20(25)11-3-2-4-12-20/h5-8,17,25H,2-4,10-12,14H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

Potential Energy
Epot(MMFF94)=52.3538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.481 g/mol
• logS: -5.15135
• SlogP: 1.33471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518766
• Sterimol/B1: 2.20609
• Sterimol/B2: 3.52891
• Sterimol/B3: 4.34396
• Sterimol/B4: 8.70924
• Sterimol/L: 18.7196

Surface and Volume Properties

• Accessible surface: 682.563
• Positive charged surface: 404.503
• Negative charged surface: 278.06
• Volume: 362.875
• Hydrophobic surface: 486.356
• Hydrophilic surface: 196.207

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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