PUBCHEM-ZINC03874216

MMsINC code: MMs03082195

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N=C)c1ccccc1
• InChI: InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=153.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.422 g/mol
• logS: -3.24666
• SlogP: 1.1555
• Reactive groups: 0

Topological Properties

• Globularity: 0.138561
• Sterimol/B1: 3.48862
• Sterimol/B2: 3.62813
• Sterimol/B3: 4.65338
• Sterimol/B4: 6.71208
• Sterimol/L: 14.5527

Surface and Volume Properties

• Accessible surface: 584.466
• Positive charged surface: 320.451
• Negative charged surface: 229.666
• Volume: 325.875
• Hydrophobic surface: 327.938
• Hydrophilic surface: 256.528

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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