PUBCHEM-ZINC06929277

MMsINC code: MMs03904940

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₅S
• SMILES: S1C(CC(=O)NC(C(O)=O)C)C(=O)N=C1N\N=C\c1ccccc1O
• InChI: InChI=1/C15H16N4O5S/c1-8(14(23)24)17-12(21)6-11-13(22)18-15(25-11)19-16-7-9-4-2-3-5-10(9)20/h2-5,7-8,11,20H,6H2,1H3,(H,17,21)(H,23,24)(H,18,19,22)/b16-7+/t8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=67.9011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.382 g/mol
• logS: -3.4646
• SlogP: 0.2931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283243
• Sterimol/B1: 2.79599
• Sterimol/B2: 4.30486
• Sterimol/B3: 4.47969
• Sterimol/B4: 4.66523
• Sterimol/L: 20.1514

Surface and Volume Properties

• Accessible surface: 619.108
• Positive charged surface: 368.121
• Negative charged surface: 250.986
• Volume: 314
• Hydrophobic surface: 294.482
• Hydrophilic surface: 324.626

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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