PUBCHEM-ZINC03137949

MMsINC code: MMs03000401

• Type: Neutral
• Formula: C₁₃H₁₄N₄O₅S₂
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1
• InChI: InChI=1/C13H14N4O5S2/c14-23(19,20)11-5-1-9(2-6-11)16-13(18)17-10-3-7-12(8-4-10)24(15,21)22/h1-8H,(H2,14,19,20)(H2,15,21,22)(H2,16,17,18)

Potential Energy
Epot(MMFF94)=15.8812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.41 g/mol
• logS: -3.70527
• SlogP: 0.6254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383927
• Sterimol/B1: 2.75816
• Sterimol/B2: 3.88242
• Sterimol/B3: 4.1354
• Sterimol/B4: 4.23818
• Sterimol/L: 18.8948

Surface and Volume Properties

• Accessible surface: 571.918
• Positive charged surface: 294.651
• Negative charged surface: 277.267
• Volume: 288.625
• Hydrophobic surface: 250.051
• Hydrophilic surface: 321.867

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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