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MMsINC code: MMs00443835

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

InChI:

InChI=1/C15H17N3O4S2/c1-11-14(24(20,21)18-5-7-22-8-6-18)9-13(23-11)15(19)17-12-3-2-4-16-10-12/h2-4,9-10H,5-8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7644 kcal/mol

Physical Properties
Molecular Weight: 367.45 g/mol	logS: -2.42183	SlogP: 1.72472	Reactive groups: 0

Topological Properties
Globularity: 0.0514039	Sterimol/B1: 2.51511	Sterimol/B2: 3.75701	Sterimol/B3: 3.88632
Sterimol/B4: 7.03891	Sterimol/L: 17.8869

Surface and Volume Properties
Accessible surface: 562.994	Positive charged surface: 358.471	Negative charged surface: 204.523	Volume: 309.375
Hydrophobic surface: 440.821	Hydrophilic surface: 122.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.