MMsINC Database Search


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MMsINC code: MMs02138556

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(=O)(=O)(N)\C=C\c1ccccc1

InChI:

InChI=1/C8H9NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.86325 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -1.8281	SlogP: 0.9458	Reactive groups: 0

Topological Properties
Globularity: 0.0433797	Sterimol/B1: 2.66603	Sterimol/B2: 3.50096	Sterimol/B3: 3.56829
Sterimol/B4: 4.23177	Sterimol/L: 12.277

Surface and Volume Properties
Accessible surface: 372.999	Positive charged surface: 176.439	Negative charged surface: 196.56	Volume: 162.375
Hydrophobic surface: 233.258	Hydrophilic surface: 139.741

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.