NCID-ZINC05811862

MMsINC code: MMs02501121

• Type: Neutral
• Formula: C₁₃H₁₆N₄O₄S
• SMILES: S=C(NC(CCC(O)=O)C(O)=O)N\N=C(\C)/c1ncccc1
• InChI: InChI=1/C13H16N4O4S/c1-8(9-4-2-3-7-14-9)16-17-13(22)15-10(12(20)21)5-6-11(18)19/h2-4,7,10H,5-6H2,1H3,(H,18,19)(H,20,21)(H2,15,17,22)/b16-8+/t10-/m0/s1

Potential Energy
Epot(MMFF94)=63.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.361 g/mol
• logS: -1.92285
• SlogP: 0.5877
• Reactive groups: 0

Topological Properties

• Globularity: 0.11354
• Sterimol/B1: 2.70097
• Sterimol/B2: 3.38885
• Sterimol/B3: 5.10479
• Sterimol/B4: 7.99091
• Sterimol/L: 14.3826

Surface and Volume Properties

• Accessible surface: 572.861
• Positive charged surface: 325.959
• Negative charged surface: 246.902
• Volume: 285.875
• Hydrophobic surface: 285.552
• Hydrophilic surface: 287.309

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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