MMsINC Database Search


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MMsINC code: MMs02142791

Type: Neutral
Formula: C₁₃H₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C13H9ClN2O2S/c14-11-5-7-12(8-6-11)19(17,18)16-13-4-2-1-3-10(13)9-15/h1-8,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5795 kcal/mol

Physical Properties
Molecular Weight: 292.746 g/mol	logS: -4.13194	SlogP: 3.01248	Reactive groups: 0

Topological Properties
Globularity: 0.298069	Sterimol/B1: 2.92747	Sterimol/B2: 3.82739	Sterimol/B3: 5.07544
Sterimol/B4: 6.17039	Sterimol/L: 11.6524

Surface and Volume Properties
Accessible surface: 469.347	Positive charged surface: 184.817	Negative charged surface: 284.529	Volume: 244.875
Hydrophobic surface: 326.433	Hydrophilic surface: 142.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.