MMsINC Database Search


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MMsINC code: MMs00046495

Type: Neutral
Formula: C₁₁H₉ClO₂S

SMILES:

Clc1cc2c(scc2CC(OC)=O)cc1

InChI:

InChI=1/C11H9ClO2S/c1-14-11(13)4-7-6-15-10-3-2-8(12)5-9(7)10/h2-3,5-6H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8717 kcal/mol

Physical Properties
Molecular Weight: 240.71 g/mol	logS: -4.0628	SlogP: 3.27017	Reactive groups: 1

Topological Properties
Globularity: 0.0915268	Sterimol/B1: 2.25842	Sterimol/B2: 4.00291	Sterimol/B3: 4.45135
Sterimol/B4: 5.81612	Sterimol/L: 12.5

Surface and Volume Properties
Accessible surface: 429.193	Positive charged surface: 215.563	Negative charged surface: 210.51	Volume: 208.125
Hydrophobic surface: 394.084	Hydrophilic surface: 35.109

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

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Ions/Tautomers related molecules: no related molecules available.