ANALYTICONDISCOVERY-ZINC03840141

MMsINC code: MMs00027028

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₆S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C21H27N3O6S/c1-30-17-10-12(31-2)5-6-13(17)20(28)24-15-8-11(9-16(25)18(15)26)19(27)23-14-4-3-7-22-21(14)29/h5-6,8,10,14-16,18,25-26H,3-4,7,9H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)/t14-,15+,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=107.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.528 g/mol
• logS: -3.6414
• SlogP: -0.0378
• Reactive groups: 0

Topological Properties

• Globularity: 0.143538
• Sterimol/B1: 2.5549
• Sterimol/B2: 3.37485
• Sterimol/B3: 7.77745
• Sterimol/B4: 8.74041
• Sterimol/L: 18.9365

Surface and Volume Properties

• Accessible surface: 734.585
• Positive charged surface: 506.069
• Negative charged surface: 228.515
• Volume: 403.75
• Hydrophobic surface: 471.05
• Hydrophilic surface: 263.535

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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