MMsINC Database Search


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MMsINC code: MMs02177845

Type: Neutral
Formula: C₁₆H₁₃N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(N)cc1)c(O)cc2

InChI:

InChI=1/C16H13N3O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,20H,17H2,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2619 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.56456	SlogP: 3.224	Reactive groups: 0

Topological Properties
Globularity: 0.00788392	Sterimol/B1: 2.76774	Sterimol/B2: 2.85821	Sterimol/B3: 5.20525
Sterimol/B4: 5.36316	Sterimol/L: 17.247

Surface and Volume Properties
Accessible surface: 559.229	Positive charged surface: 275.867	Negative charged surface: 272.292	Volume: 291.5
Hydrophobic surface: 343.064	Hydrophilic surface: 216.165

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02177846
MDPI-ZINC03844579