MMsINC Database Search


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MMsINC code: MMs01444487

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)Nc1ccc(N)cc1

InChI:

InChI=1/C12H10Cl2N2O2S/c13-10-2-1-3-11(14)12(10)19(17,18)16-9-6-4-8(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)=51.8714 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -4.23618	SlogP: 3.3764	Reactive groups: 0

Topological Properties
Globularity: 0.229212	Sterimol/B1: 2.42254	Sterimol/B2: 3.60218	Sterimol/B3: 4.71476
Sterimol/B4: 6.75043	Sterimol/L: 11.987

Surface and Volume Properties
Accessible surface: 456.654	Positive charged surface: 213.347	Negative charged surface: 243.307	Volume: 251.625
Hydrophobic surface: 327.051	Hydrophilic surface: 129.603

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.