MMsINC Database Search


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MMsINC code: MMs02244658

Type: Neutral
Formula: C₁₂H₁₀N₄O₄S

SMILES:

S(=O)(=O)(c1ccc(N=NO)cc1)c1ccc(N=NO)cc1

InChI:

InChI=1/C12H10N4O4S/c17-15-13-9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14-16-18/h1-8H,(H,13,17)(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4435 kcal/mol

Physical Properties
Molecular Weight: 306.302 g/mol	logS: -2.92821	SlogP: 3.4652	Reactive groups: 0

Topological Properties
Globularity: 0.133162	Sterimol/B1: 2.47283	Sterimol/B2: 4.21953	Sterimol/B3: 4.75799
Sterimol/B4: 5.73643	Sterimol/L: 16.5139

Surface and Volume Properties
Accessible surface: 514.032	Positive charged surface: 212.913	Negative charged surface: 301.119	Volume: 249.375
Hydrophobic surface: 325.26	Hydrophilic surface: 188.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.