ANALYTICONDISCOVERY-ZINC08296733

MMsINC code: MMs00039535

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₆S
• SMILES: s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)COCC(O)=O)C2=O)cc1
• InChI: InChI=1/C20H19N3O6S/c24-16(9-29-10-17(25)26)21-14-5-6-23-18(14)19(27)22-13-4-3-11(8-12(13)20(23)28)15-2-1-7-30-15/h1-4,7-8,14,18H,5-6,9-10H2,(H,21,24)(H,22,27)(H,25,26)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=125.268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.453 g/mol
• logS: -4.48654
• SlogP: 1.1677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670169
• Sterimol/B1: 2.25224
• Sterimol/B2: 3.19434
• Sterimol/B3: 5.71915
• Sterimol/B4: 7.23466
• Sterimol/L: 21.8005

Surface and Volume Properties

• Accessible surface: 685.311
• Positive charged surface: 395.119
• Negative charged surface: 290.193
• Volume: 369.25
• Hydrophobic surface: 436.63
• Hydrophilic surface: 248.681

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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