MMsINC Database Search


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MMsINC code: MMs01425768

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N(C)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2332 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -2.90971	SlogP: 2.5601	Reactive groups: 0

Topological Properties
Globularity: 0.0895592	Sterimol/B1: 2.34712	Sterimol/B2: 2.54887	Sterimol/B3: 4.86428
Sterimol/B4: 6.90948	Sterimol/L: 14.0559

Surface and Volume Properties
Accessible surface: 460.108	Positive charged surface: 218.5	Negative charged surface: 241.609	Volume: 241.625
Hydrophobic surface: 381.188	Hydrophilic surface: 78.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.