MMsINC Database Search


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MMsINC code: MMs02207346

Type: Neutral
Formula: C₂₃H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1sc(C(=O)c2ccccc2)c(n1)-c1ccccc1

InChI:

InChI=1/C23H14Cl2N2O2S/c24-16-11-12-17(18(25)13-16)22(29)27-23-26-19(14-7-3-1-4-8-14)21(30-23)20(28)15-9-5-2-6-10-15/h1-13H,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.889 kcal/mol

Physical Properties
Molecular Weight: 453.349 g/mol	logS: -8.91573	SlogP: 6.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0686722	Sterimol/B1: 2.15242	Sterimol/B2: 4.19285	Sterimol/B3: 4.43081
Sterimol/B4: 8.67219	Sterimol/L: 18.9097

Surface and Volume Properties
Accessible surface: 685.056	Positive charged surface: 291.828	Negative charged surface: 393.228	Volume: 388.5
Hydrophobic surface: 607.928	Hydrophilic surface: 77.128

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.