MMsINC Database Search


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

MMsINC code: MMs02861174

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(C(=O)Nc1cc(O)ccc1)C

InChI:

InChI=1/C8H9NO2S/c1-12-8(11)9-6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6421 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -2.27286	SlogP: 2.2871	Reactive groups: 0

Topological Properties
Globularity: 0.03016	Sterimol/B1: 2.55938	Sterimol/B2: 2.97062	Sterimol/B3: 3.94382
Sterimol/B4: 4.44624	Sterimol/L: 12.5443

Surface and Volume Properties
Accessible surface: 374.143	Positive charged surface: 204.661	Negative charged surface: 169.482	Volume: 165.5
Hydrophobic surface: 234.154	Hydrophilic surface: 139.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.