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MMsINC code: MMs01646171

Type: Tautomer
Formula: C₁₇H₁₇N₅O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C17H17N5O3S2/c18-22-10-15(12-4-2-1-3-5-12)21-17(22)26-11-16(23)20-13-6-8-14(9-7-13)27(19,24)25/h1-10H,11,18H2,(H,20,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5993 kcal/mol

Physical Properties
Molecular Weight: 403.487 g/mol	logS: -6.21039	SlogP: 1.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0125706	Sterimol/B1: 2.71001	Sterimol/B2: 2.90437	Sterimol/B3: 3.49927
Sterimol/B4: 8.69794	Sterimol/L: 20.9819

Surface and Volume Properties
Accessible surface: 660.304	Positive charged surface: 353.915	Negative charged surface: 306.39	Volume: 345.125
Hydrophobic surface: 359.757	Hydrophilic surface: 300.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01646170
ENAMINE-ZINC05937187