MMsINC Database Search


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MMsINC code: MMs02550293

Type: Neutral
Formula: C₉H₉ClO₃S

SMILES:

ClC(Sc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C9H9ClO3S/c1-12-7-4-3-6(14-9(10)11)5-8(7)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3332 kcal/mol

Physical Properties
Molecular Weight: 232.687 g/mol	logS: -3.71559	SlogP: 3.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0720898	Sterimol/B1: 2.95764	Sterimol/B2: 3.36157	Sterimol/B3: 3.50034
Sterimol/B4: 6.52729	Sterimol/L: 13.2276

Surface and Volume Properties
Accessible surface: 426.125	Positive charged surface: 238.283	Negative charged surface: 187.842	Volume: 194.125
Hydrophobic surface: 258.281	Hydrophilic surface: 167.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.