MMsINC Database Search


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MMsINC code: MMs00065866

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cccnc2)cc1C

InChI:

InChI=1/C12H11ClN2O2S/c1-9-7-11(4-5-12(9)13)18(16,17)15-10-3-2-6-14-8-10/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9331 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -2.68334	SlogP: 2.84422	Reactive groups: 0

Topological Properties
Globularity: 0.233698	Sterimol/B1: 2.30546	Sterimol/B2: 3.15292	Sterimol/B3: 4.66841
Sterimol/B4: 7.43345	Sterimol/L: 11.8718

Surface and Volume Properties
Accessible surface: 460.467	Positive charged surface: 242.106	Negative charged surface: 218.361	Volume: 238
Hydrophobic surface: 360.552	Hydrophilic surface: 99.915

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.