MMsINC Database Search


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MMsINC code: MMs01589486

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C16H18ClNO2S/c1-12-8-9-13(2)16(10-12)21(19,20)18(3)11-14-6-4-5-7-15(14)17/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6326 kcal/mol

Physical Properties
Molecular Weight: 323.844 g/mol	logS: -4.43502	SlogP: 4.04394	Reactive groups: 0

Topological Properties
Globularity: 0.100677	Sterimol/B1: 2.15283	Sterimol/B2: 3.77785	Sterimol/B3: 4.52954
Sterimol/B4: 6.24697	Sterimol/L: 15.8445

Surface and Volume Properties
Accessible surface: 518.202	Positive charged surface: 290.939	Negative charged surface: 227.264	Volume: 295.75
Hydrophobic surface: 478.951	Hydrophilic surface: 39.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.