MMsINC Database Search


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MMsINC code: MMs00116828

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Cl

InChI:

InChI=1/C12H10Cl2N2O2S/c13-11-6-3-9(7-12(11)14)16-19(17,18)10-4-1-8(15)2-5-10/h1-7,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8341 kcal/mol

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

Topological Properties
Globularity: 0.167871	Sterimol/B1: 2.5968	Sterimol/B2: 4.38163	Sterimol/B3: 4.74578
Sterimol/B4: 6.27413	Sterimol/L: 13.146

Surface and Volume Properties
Accessible surface: 485.886	Positive charged surface: 208.634	Negative charged surface: 277.252	Volume: 251.375
Hydrophobic surface: 341.411	Hydrophilic surface: 144.475

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.