MMsINC Database Search


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MMsINC code: MMs01402836

Type: Neutral
Formula: C₇H₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccccc1C(=O)NN

InChI:

InChI=1/C7H9N3O3S/c8-10-7(11)5-3-1-2-4-6(5)14(9,12)13/h1-4H,8H2,(H,10,11)(H2,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1674 kcal/mol

Physical Properties
Molecular Weight: 215.233 g/mol	logS: -1.84354	SlogP: -1.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0711082	Sterimol/B1: 2.52499	Sterimol/B2: 2.69132	Sterimol/B3: 3.57698
Sterimol/B4: 7.15384	Sterimol/L: 10.8699

Surface and Volume Properties
Accessible surface: 372.923	Positive charged surface: 203.725	Negative charged surface: 169.198	Volume: 171.375
Hydrophobic surface: 148.766	Hydrophilic surface: 224.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.