MMsINC Database Search


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

MMsINC code: MMs02441046

Type: Neutral
Formula: C₉H₈O₃S

SMILES:

S1(=O)c2c(cccc2)C(OC1C)=O

InChI:

InChI=1/C9H8O3S/c1-6-12-9(10)7-4-2-3-5-8(7)13(6)11/h2-6H,1H3/t6-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6674 kcal/mol

Physical Properties
Molecular Weight: 196.226 g/mol	logS: -2.41356	SlogP: 1.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0430664	Sterimol/B1: 2.8663	Sterimol/B2: 3.13137	Sterimol/B3: 3.83995
Sterimol/B4: 4.79434	Sterimol/L: 11.2813

Surface and Volume Properties
Accessible surface: 356.027	Positive charged surface: 195.022	Negative charged surface: 161.005	Volume: 167.625
Hydrophobic surface: 229.714	Hydrophilic surface: 126.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.