MMsINC Database Search


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MMsINC code: MMs00004782

Type: Neutral
Formula: C₇H₈ClNO₂S

SMILES:

Clc1cc(S(=O)(=O)C)ccc1N

InChI:

InChI=1/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3988 kcal/mol

Physical Properties
Molecular Weight: 205.665 g/mol	logS: -1.98074	SlogP: 1.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0914044	Sterimol/B1: 2.03589	Sterimol/B2: 3.74021	Sterimol/B3: 4.1239
Sterimol/B4: 4.62628	Sterimol/L: 11.1053

Surface and Volume Properties
Accessible surface: 357.291	Positive charged surface: 159.32	Negative charged surface: 197.971	Volume: 165.375
Hydrophobic surface: 237.513	Hydrophilic surface: 119.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.