MMsINC Database Search


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MMsINC code: MMs03443462

Type: Neutral
Formula: C₈H₇NO₂S₂

SMILES:

s1c2cc(S(=O)(=O)C)ccc2nc1

InChI:

InChI=1/C8H7NO2S2/c1-13(10,11)6-2-3-7-8(4-6)12-5-9-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9617 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -2.21068	SlogP: 1.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0839286	Sterimol/B1: 2.09539	Sterimol/B2: 3.67113	Sterimol/B3: 4.20195
Sterimol/B4: 4.49716	Sterimol/L: 12.1919

Surface and Volume Properties
Accessible surface: 366.264	Positive charged surface: 175.265	Negative charged surface: 190.999	Volume: 171.75
Hydrophobic surface: 243.062	Hydrophilic surface: 123.202

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.