AURORAFEINCHEMIE-ZINC03830391

MMsINC code: MMs00456606

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=121.727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.394 g/mol
• logS: -2.68145
• SlogP: 0.246
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779602
• Sterimol/B1: 2.81143
• Sterimol/B2: 3.221
• Sterimol/B3: 4.66187
• Sterimol/B4: 6.49926
• Sterimol/L: 15.3424

Surface and Volume Properties

• Accessible surface: 571.502
• Positive charged surface: 324.412
• Negative charged surface: 211.939
• Volume: 309.25
• Hydrophobic surface: 277.165
• Hydrophilic surface: 294.337

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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