MMsINC Database Search


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MMsINC code: MMs02816931

Type: Neutral
Formula: C₆H₇NO₂S

SMILES:

S(=O)(=O)(C)c1cccnc1

InChI:

InChI=1/C6H7NO2S/c1-10(8,9)6-3-2-4-7-5-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.786 kcal/mol

Physical Properties
Molecular Weight: 157.193 g/mol	logS: -0.26743	SlogP: 0.4851	Reactive groups: 0

Topological Properties
Globularity: 0.137615	Sterimol/B1: 2.08379	Sterimol/B2: 3.32631	Sterimol/B3: 3.8925
Sterimol/B4: 4.12159	Sterimol/L: 10.2642

Surface and Volume Properties
Accessible surface: 314.788	Positive charged surface: 179.955	Negative charged surface: 134.834	Volume: 134.625
Hydrophobic surface: 230.824	Hydrophilic surface: 83.964

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.