MMsINC Database Search


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MMsINC code: MMs00634556

Type: Neutral
Formula: C₁₂H₈ClFO₂S

SMILES:

Clc1cccc(F)c1COC(=O)c1sccc1

InChI:

InChI=1/C12H8ClFO2S/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)=32.5317 kcal/mol

Physical Properties
Molecular Weight: 270.711 g/mol	logS: -4.37045	SlogP: 4.164	Reactive groups: 0

Topological Properties
Globularity: 0.096077	Sterimol/B1: 3.20209	Sterimol/B2: 3.94549	Sterimol/B3: 4.64961
Sterimol/B4: 4.82136	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 462.682	Positive charged surface: 178.115	Negative charged surface: 284.567	Volume: 224.125
Hydrophobic surface: 421.213	Hydrophilic surface: 41.469

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.