IFLAB-ZINC04291860

MMsINC code: MMs02036595

• Type: Neutral
• Formula: C₁₃H₁₄N₄O₅S
• SMILES: S1\C(\NC(=O)C1CC(=O)NC(C(O)=O)C)=N/N=C/c1occc1
• InChI: InChI=1/C13H14N4O5S/c1-7(12(20)21)15-10(18)5-9-11(19)16-13(23-9)17-14-6-8-3-2-4-22-8/h2-4,6-7,9H,5H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/b14-6+/t7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=30.4332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.344 g/mol
• logS: -3.57812
• SlogP: 0.1805
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234642
• Sterimol/B1: 2.02564
• Sterimol/B2: 3.07204
• Sterimol/B3: 3.56303
• Sterimol/B4: 6.85118
• Sterimol/L: 20.5886

Surface and Volume Properties

• Accessible surface: 590.713
• Positive charged surface: 330.212
• Negative charged surface: 260.501
• Volume: 284.625
• Hydrophobic surface: 279.589
• Hydrophilic surface: 311.124

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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