NCID-ZINC05014797

MMsINC code: MMs02428411

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₅S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Nc1ccccc1)C(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C19H27N3O5S/c1-18(2,3)27-16(25)12(14-22-13(15(23)24)19(4,5)28-14)21-17(26)20-11-9-7-6-8-10-11/h6-10,12-14,22H,1-5H3,(H,23,24)(H2,20,21,26)/t12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=112.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.507 g/mol
• logS: -4.25664
• SlogP: 2.4127
• Reactive groups: 0

Topological Properties

• Globularity: 0.101028
• Sterimol/B1: 3.65942
• Sterimol/B2: 4.37605
• Sterimol/B3: 4.5285
• Sterimol/B4: 8.45456
• Sterimol/L: 16.6958

Surface and Volume Properties

• Accessible surface: 675.247
• Positive charged surface: 425.168
• Negative charged surface: 250.08
• Volume: 381
• Hydrophobic surface: 424.9
• Hydrophilic surface: 250.347

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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