MMsINC Database Search


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MMsINC code: MMs02698120

Type: Neutral
Formula: C₁₂H₈Cl₂O₂S

SMILES:

Clc1cccc(Cl)c1COC(=O)c1sccc1

InChI:

InChI=1/C12H8Cl2O2S/c13-9-3-1-4-10(14)8(9)7-16-12(15)11-5-2-6-17-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9617 kcal/mol

Physical Properties
Molecular Weight: 287.166 g/mol	logS: -4.80976	SlogP: 4.6783	Reactive groups: 0

Topological Properties
Globularity: 0.101929	Sterimol/B1: 3.20191	Sterimol/B2: 4.73951	Sterimol/B3: 4.75114
Sterimol/B4: 4.82939	Sterimol/L: 14.3543

Surface and Volume Properties
Accessible surface: 474.387	Positive charged surface: 164.895	Negative charged surface: 309.492	Volume: 232.375
Hydrophobic surface: 436.104	Hydrophilic surface: 38.283

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.