PUBCHEM-ZINC06394740

MMsINC code: MMs03705114

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₅S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)C(N)c1ccc(O)cc1)C=O)C(O)=O
• InChI: InChI=1/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=121.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.426 g/mol
• logS: -2.33162
• SlogP: 0.0655
• Reactive groups: 1

Topological Properties

• Globularity: 0.0920189
• Sterimol/B1: 2.52288
• Sterimol/B2: 4.87056
• Sterimol/B3: 4.94212
• Sterimol/B4: 5.22775
• Sterimol/L: 15.564

Surface and Volume Properties

• Accessible surface: 597.7
• Positive charged surface: 361.995
• Negative charged surface: 235.705
• Volume: 326.375
• Hydrophobic surface: 277.148
• Hydrophilic surface: 320.552

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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