MMsINC Database Search


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MMsINC code: MMs00055565

Type: Neutral
Formula: C₁₁H₇ClOS

SMILES:

ClC(=O)c1sc(cc1)-c1ccccc1

InChI:

InChI=1/C11H7ClOS/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4934 kcal/mol

Physical Properties
Molecular Weight: 222.695 g/mol	logS: -4.71288	SlogP: 3.7941	Reactive groups: 1

Topological Properties
Globularity: 3.00165e-07	Sterimol/B1: 2.18077	Sterimol/B2: 2.18923	Sterimol/B3: 3.61599
Sterimol/B4: 3.76175	Sterimol/L: 13.9822

Surface and Volume Properties
Accessible surface: 403.059	Positive charged surface: 132.36	Negative charged surface: 270.699	Volume: 196.625
Hydrophobic surface: 289.284	Hydrophilic surface: 113.775

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.