PUBCHEM-ZINC04773109

MMsINC code: MMs03168897

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅S
• SMILES: SCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C20H27N3O5S/c1-20(2,3)28-19(26)23-15(17(24)22-16(11-29)18(25)27-4)9-12-10-21-14-8-6-5-7-13(12)14/h5-8,10,15-16,21,29H,9,11H2,1-4H3,(H,22,24)(H,23,26)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=103.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.518 g/mol
• logS: -4.51003
• SlogP: 2.19127
• Reactive groups: 1

Topological Properties

• Globularity: 0.10535
• Sterimol/B1: 2.24001
• Sterimol/B2: 3.57838
• Sterimol/B3: 4.89636
• Sterimol/B4: 12.6615
• Sterimol/L: 16.1537

Surface and Volume Properties

• Accessible surface: 691.425
• Positive charged surface: 465.364
• Negative charged surface: 222.487
• Volume: 395
• Hydrophobic surface: 484.315
• Hydrophilic surface: 207.11

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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