MMsINC Database Search


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

MMsINC code: MMs00047604

Type: Neutral
Formula: C₁₁H₁₅ClO₂S

SMILES:

ClCc1cc(sc1C(OC)=O)C(C)(C)C

InChI:

InChI=1/C11H15ClO2S/c1-11(2,3)8-5-7(6-12)9(15-8)10(13)14-4/h5H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1647 kcal/mol

Physical Properties
Molecular Weight: 246.758 g/mol	logS: -3.23082	SlogP: 3.8374	Reactive groups: 1

Topological Properties
Globularity: 0.0886323	Sterimol/B1: 2.35931	Sterimol/B2: 4.23749	Sterimol/B3: 4.88615
Sterimol/B4: 5.08039	Sterimol/L: 12.5175

Surface and Volume Properties
Accessible surface: 458.112	Positive charged surface: 277.864	Negative charged surface: 180.248	Volume: 228.25
Hydrophobic surface: 299.979	Hydrophilic surface: 158.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.