MMsINC Database Search


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MMsINC code: MMs01115774

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H13N3O3S/c17-23(21,22)12-7-5-11(6-8-12)18-19-15-9-10-16(20)14-4-2-1-3-13(14)15/h1-10,20H,(H2,17,21,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0049 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -5.02022	SlogP: 3.6082	Reactive groups: 0

Topological Properties
Globularity: 0.0156301	Sterimol/B1: 2.54052	Sterimol/B2: 2.7094	Sterimol/B3: 3.22947
Sterimol/B4: 7.54856	Sterimol/L: 16.3873

Surface and Volume Properties
Accessible surface: 550.867	Positive charged surface: 270.931	Negative charged surface: 268.865	Volume: 285.625
Hydrophobic surface: 373.623	Hydrophilic surface: 177.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01115775
CHEMSTAR-ZINC04543519