MMsINC Database Search


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MMsINC code: MMs00004789

Type: Neutral
Formula: C₇H₉NO₂S

SMILES:

S(=O)(=O)(C)c1cc(N)ccc1

InChI:

InChI=1/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2412 kcal/mol

Physical Properties
Molecular Weight: 171.22 g/mol	logS: -1.24645	SlogP: 0.6723	Reactive groups: 0

Topological Properties
Globularity: 0.103985	Sterimol/B1: 2.07449	Sterimol/B2: 3.26337	Sterimol/B3: 4.13783
Sterimol/B4: 4.82037	Sterimol/L: 10.4395

Surface and Volume Properties
Accessible surface: 336.912	Positive charged surface: 183.312	Negative charged surface: 153.6	Volume: 150.5
Hydrophobic surface: 208.81	Hydrophilic surface: 128.102

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.