MMsINC Database Search


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MMsINC code: MMs00532169

Type: Neutral
Formula: C₁₀H₁₂ClNO₂S

SMILES:

Clc1ccccc1CS(=O)(=O)NCC=C

InChI:

InChI=1/C10H12ClNO2S/c1-2-7-12-15(13,14)8-9-5-3-4-6-10(9)11/h2-6,12H,1,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2366 kcal/mol

Physical Properties
Molecular Weight: 245.73 g/mol	logS: -2.39742	SlogP: 2.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0638621	Sterimol/B1: 2.43819	Sterimol/B2: 3.65151	Sterimol/B3: 4.46973
Sterimol/B4: 4.95255	Sterimol/L: 14.6875

Surface and Volume Properties
Accessible surface: 440.169	Positive charged surface: 214.441	Negative charged surface: 225.728	Volume: 215.125
Hydrophobic surface: 309.28	Hydrophilic surface: 130.889

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.