MMsINC Database Search


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MMsINC code: MMs02657659

Type: Neutral
Formula: C₇H₆ClNOS

SMILES:

Clc1ccc(OC(=S)N)cc1

InChI:

InChI=1/C7H6ClNOS/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9005 kcal/mol

Physical Properties
Molecular Weight: 187.65 g/mol	logS: -3.46593	SlogP: 1.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0563085	Sterimol/B1: 2.09864	Sterimol/B2: 2.6854	Sterimol/B3: 4.47911
Sterimol/B4: 4.85499	Sterimol/L: 11.8836

Surface and Volume Properties
Accessible surface: 353.788	Positive charged surface: 154.947	Negative charged surface: 198.841	Volume: 155
Hydrophobic surface: 212.671	Hydrophilic surface: 141.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.