MMsINC Database Search


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MMsINC code: MMs00198420

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccncc2)cc1C

InChI:

InChI=1/C12H10Cl2N2O2S/c1-8-6-12(11(14)7-10(8)13)19(17,18)16-9-2-4-15-5-3-9/h2-7H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5075 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -3.41763	SlogP: 3.49762	Reactive groups: 0

Topological Properties
Globularity: 0.288951	Sterimol/B1: 2.76571	Sterimol/B2: 4.294	Sterimol/B3: 4.51688
Sterimol/B4: 7.1981	Sterimol/L: 11.5108

Surface and Volume Properties
Accessible surface: 471.15	Positive charged surface: 227.625	Negative charged surface: 243.525	Volume: 252.75
Hydrophobic surface: 382.447	Hydrophilic surface: 88.703

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.