MMsINC Database Search


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MMsINC code: MMs00074937

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C12H11ClN2O2S/c13-11-3-5-12(6-4-11)18(16,17)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.201 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -2.46691	SlogP: 2.4799	Reactive groups: 0

Topological Properties
Globularity: 0.117572	Sterimol/B1: 2.61302	Sterimol/B2: 3.90155	Sterimol/B3: 4.09171
Sterimol/B4: 6.15012	Sterimol/L: 15.132

Surface and Volume Properties
Accessible surface: 482.873	Positive charged surface: 240.369	Negative charged surface: 242.504	Volume: 240.75
Hydrophobic surface: 383.171	Hydrophilic surface: 99.702

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.