MMsINC Database Search


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MMsINC code: MMs00405961

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)NCc2ccncc2)cc1C

InChI:

InChI=1/C13H12Cl2N2O2S/c1-9-6-13(12(15)7-11(9)14)20(18,19)17-8-10-2-4-16-5-3-10/h2-7,17H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7674 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -3.36167	SlogP: 3.44172	Reactive groups: 0

Topological Properties
Globularity: 0.10917	Sterimol/B1: 2.4938	Sterimol/B2: 4.01783	Sterimol/B3: 4.65855
Sterimol/B4: 5.59885	Sterimol/L: 14.9342

Surface and Volume Properties
Accessible surface: 511.756	Positive charged surface: 246.533	Negative charged surface: 265.223	Volume: 268.25
Hydrophobic surface: 414.133	Hydrophilic surface: 97.623

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.