MMsINC Database Search


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MMsINC code: MMs03129413

Type: Neutral
Formula: C₆H₇NO₂S₂

SMILES:

S(S)(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C6H7NO2S2/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5338 kcal/mol

Physical Properties
Molecular Weight: 189.259 g/mol	logS: -2.34683	SlogP: 0.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0555193	Sterimol/B1: 2.42122	Sterimol/B2: 2.81264	Sterimol/B3: 3.64803
Sterimol/B4: 4.82617	Sterimol/L: 11.2823

Surface and Volume Properties
Accessible surface: 344.46	Positive charged surface: 154.547	Negative charged surface: 189.913	Volume: 150.875
Hydrophobic surface: 166.004	Hydrophilic surface: 178.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.