ANALYTICONDISCOVERY-ZINC08296759

MMsINC code: MMs00039545

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₅S
• SMILES: s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
• InChI: InChI=1/C20H19N3O5S/c24-16(3-4-17(25)26)21-15-5-7-23-18(15)19(27)22-14-2-1-11(9-13(14)20(23)28)12-6-8-29-10-12/h1-2,6,8-10,15,18H,3-5,7H2,(H,21,24)(H,22,27)(H,25,26)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=91.5813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.454 g/mol
• logS: -4.13894
• SlogP: 1.9313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754358
• Sterimol/B1: 3.30315
• Sterimol/B2: 3.48411
• Sterimol/B3: 5.69708
• Sterimol/B4: 6.54217
• Sterimol/L: 20.2435

Surface and Volume Properties

• Accessible surface: 654.033
• Positive charged surface: 359.565
• Negative charged surface: 294.468
• Volume: 360.375
• Hydrophobic surface: 425.042
• Hydrophilic surface: 228.991

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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