MMsINC Database Search


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MMsINC code: MMs01681930

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)\C=C\S(=O)(=O)N1CCn2c(ccc2)C1C

InChI:

InChI=1/C16H17ClN2O2S/c1-13-16-3-2-9-18(16)10-11-19(13)22(20,21)12-8-14-4-6-15(17)7-5-14/h2-9,12-13H,10-11H2,1H3/b12-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3159 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -2.98344	SlogP: 3.8807	Reactive groups: 0

Topological Properties
Globularity: 0.14679	Sterimol/B1: 2.73768	Sterimol/B2: 3.6839	Sterimol/B3: 5.37086
Sterimol/B4: 6.70587	Sterimol/L: 14.9555

Surface and Volume Properties
Accessible surface: 555.625	Positive charged surface: 272.703	Negative charged surface: 282.922	Volume: 301.75
Hydrophobic surface: 459.808	Hydrophilic surface: 95.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.