MMsINC Database Search


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MMsINC code: MMs01263516

Type: Neutral
Formula: C₁₆H₁₄N₆O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C2=NN(C)C(=O)C=C2)cc1

InChI:

InChI=1/C16H14N6O4S/c1-22-14(23)8-7-13(20-22)15(24)19-11-3-5-12(6-4-11)27(25,26)21-16-17-9-2-10-18-16/h2-10H,1H3,(H,19,24)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6329 kcal/mol

Physical Properties
Molecular Weight: 386.392 g/mol	logS: -4.01269	SlogP: 0.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0320345	Sterimol/B1: 2.67119	Sterimol/B2: 3.28268	Sterimol/B3: 3.79301
Sterimol/B4: 7.84562	Sterimol/L: 17.8623

Surface and Volume Properties
Accessible surface: 597.851	Positive charged surface: 367.216	Negative charged surface: 230.635	Volume: 322.125
Hydrophobic surface: 385.785	Hydrophilic surface: 212.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.