MMsINC Database Search


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MMsINC code: MMs02196354

Type: Neutral
Formula: C₁₅H₉N₃O₄S₂

SMILES:

S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(\N=C\c2occc2)C1=S

InChI:

InChI=1/C15H9N3O4S2/c19-14-13(8-10-3-5-11(6-4-10)18(20)21)24-15(23)17(14)16-9-12-2-1-7-22-12/h1-9H/b13-8-,16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.873 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -6.78689	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0121751	Sterimol/B1: 2.95426	Sterimol/B2: 3.01966	Sterimol/B3: 3.59648
Sterimol/B4: 6.19586	Sterimol/L: 19.4195

Surface and Volume Properties
Accessible surface: 575.8	Positive charged surface: 206.088	Negative charged surface: 369.712	Volume: 294
Hydrophobic surface: 323.185	Hydrophilic surface: 252.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.