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MMsINC code: MMs01987061

Type: Neutral
Formula: C₁₅H₁₆N₆O₂S₃

SMILES:

s1c(nnc1Nc1ccc(S(=O)(=O)N)cc1)CSc1nc(cc(n1)C)C

InChI:

InChI=1/C15H16N6O2S3/c1-9-7-10(2)18-14(17-9)24-8-13-20-21-15(25-13)19-11-3-5-12(6-4-11)26(16,22)23/h3-7H,8H2,1-2H3,(H,19,21)(H2,16,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8218 kcal/mol

Physical Properties
Molecular Weight: 408.531 g/mol	logS: -5.92252	SlogP: 2.89464	Reactive groups: 0

Topological Properties
Globularity: 0.0308534	Sterimol/B1: 2.23977	Sterimol/B2: 2.85386	Sterimol/B3: 5.15917
Sterimol/B4: 6.67392	Sterimol/L: 20.7269

Surface and Volume Properties
Accessible surface: 661.953	Positive charged surface: 346.156	Negative charged surface: 315.797	Volume: 342.375
Hydrophobic surface: 406.632	Hydrophilic surface: 255.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01987062
IFLAB-ZINC01805605