MMsINC Database Search


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MMsINC code: MMs02139077

Type: Neutral
Formula: C₁₂H₁₀ClFN₂O₂S

SMILES:

Clc1cccc(F)c1NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C12H10ClFN2O2S/c13-10-2-1-3-11(14)12(10)16-19(17,18)9-6-4-8(15)5-7-9/h1-7,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6412 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -3.79687	SlogP: 2.8621	Reactive groups: 0

Topological Properties
Globularity: 0.186144	Sterimol/B1: 2.41854	Sterimol/B2: 3.83841	Sterimol/B3: 4.73788
Sterimol/B4: 7.05159	Sterimol/L: 11.83

Surface and Volume Properties
Accessible surface: 452.335	Positive charged surface: 216.475	Negative charged surface: 235.861	Volume: 242.375
Hydrophobic surface: 317.896	Hydrophilic surface: 134.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.