MMsINC Database Search


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MMsINC code: MMs02835347

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2OCCC)\C#N)cc1

InChI:

InChI=1/C18H16ClNO3S/c1-2-11-23-18-6-4-3-5-14(18)12-17(13-20)24(21,22)16-9-7-15(19)8-10-16/h3-10,12H,2,11H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3445 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.55586	SlogP: 4.46718	Reactive groups: 0

Topological Properties
Globularity: 0.0796772	Sterimol/B1: 2.54164	Sterimol/B2: 4.1874	Sterimol/B3: 4.55808
Sterimol/B4: 9.31575	Sterimol/L: 15.3232

Surface and Volume Properties
Accessible surface: 610.018	Positive charged surface: 290.35	Negative charged surface: 319.668	Volume: 324.875
Hydrophobic surface: 480.464	Hydrophilic surface: 129.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.