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MMsINC code: MMs00346210

Type: Neutral
Formula: C₁₇H₁₇N₅O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2nnn(c2C)-c2ccccc2OC)cc1

InChI:

InChI=1/C17H17N5O4S/c1-11-16(20-21-22(11)14-5-3-4-6-15(14)26-2)17(23)19-12-7-9-13(10-8-12)27(18,24)25/h3-10H,1-2H3,(H,19,23)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3772 kcal/mol

Physical Properties
Molecular Weight: 387.42 g/mol	logS: -3.77234	SlogP: 1.48402	Reactive groups: 0

Topological Properties
Globularity: 0.022038	Sterimol/B1: 2.51948	Sterimol/B2: 2.86584	Sterimol/B3: 4.0938
Sterimol/B4: 6.99213	Sterimol/L: 19.7959

Surface and Volume Properties
Accessible surface: 626.638	Positive charged surface: 354.642	Negative charged surface: 271.996	Volume: 332
Hydrophobic surface: 412.355	Hydrophilic surface: 214.283

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

MMs00346211
ASINEX-ZINC04511630