NCID-ZINC01654738

MMsINC code: MMs02293415

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₇S
• SMILES: S(=O)(=O)(NC(CCC(=O)NC(=O)N)C(=O)NC(=O)N)c1ccc(OC)cc1
• InChI: InChI=1/C14H19N5O7S/c1-26-8-2-4-9(5-3-8)27(24,25)19-10(12(21)18-14(16)23)6-7-11(20)17-13(15)22/h2-5,10,19H,6-7H2,1H3,(H3,15,17,20,22)(H3,16,18,21,23)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=9.49703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.4 g/mol
• logS: -2.37111
• SlogP: -1.4879
• Reactive groups: 0

Topological Properties

• Globularity: 0.234284
• Sterimol/B1: 2.0849
• Sterimol/B2: 2.52356
• Sterimol/B3: 7.55416
• Sterimol/B4: 10.2946
• Sterimol/L: 14.9905

Surface and Volume Properties

• Accessible surface: 624.733
• Positive charged surface: 394.682
• Negative charged surface: 230.051
• Volume: 329.25
• Hydrophobic surface: 232.325
• Hydrophilic surface: 392.408

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1