MMsINC Database Search


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MMsINC code: MMs03538919

Type: Neutral
Formula: C₇H₆ClNOS

SMILES:

Clc1ccc(cc1)C(=S=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.621 kcal/mol

Physical Properties
Molecular Weight: 187.65 g/mol	logS: -2.79437	SlogP: 1.56439	Reactive groups: 0

Topological Properties
Globularity: 1.60158e-07	Sterimol/B1: 2.33265	Sterimol/B2: 2.33335	Sterimol/B3: 2.7604
Sterimol/B4: 4.92383	Sterimol/L: 12.126

Surface and Volume Properties
Accessible surface: 341.789	Positive charged surface: 154.373	Negative charged surface: 187.416	Volume: 154.875
Hydrophobic surface: 207.434	Hydrophilic surface: 134.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.