MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03521333

Type: Neutral
Formula: C₆H₇NO₂S

SMILES:

S(=O)(C)c1[n+]([O-])cccc1

InChI:

InChI=1/C6H7NO2S/c1-10(9)6-4-2-3-5-7(6)8/h2-5H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2219 kcal/mol

Physical Properties
Molecular Weight: 157.193 g/mol	logS: -1.06146	SlogP: 0.0574	Reactive groups: 0

Topological Properties
Globularity: 0.102743	Sterimol/B1: 2.15741	Sterimol/B2: 3.31212	Sterimol/B3: 3.78272
Sterimol/B4: 4.43316	Sterimol/L: 10.2511

Surface and Volume Properties
Accessible surface: 319.826	Positive charged surface: 165.56	Negative charged surface: 154.266	Volume: 135.25
Hydrophobic surface: 241.139	Hydrophilic surface: 78.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.