MMsINC Database Search


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MMsINC code: MMs00174438

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C16H12Cl2N2O2S/c1-2-22-10-4-6-13-14(8-10)23-16(19-13)20-15(21)11-5-3-9(17)7-12(11)18/h3-8H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6196 kcal/mol

Physical Properties
Molecular Weight: 367.256 g/mol	logS: -6.48789	SlogP: 5.2541	Reactive groups: 0

Topological Properties
Globularity: 0.00345958	Sterimol/B1: 2.3757	Sterimol/B2: 2.37679	Sterimol/B3: 4.29972
Sterimol/B4: 5.05111	Sterimol/L: 20.7367

Surface and Volume Properties
Accessible surface: 588.799	Positive charged surface: 272.185	Negative charged surface: 316.615	Volume: 307
Hydrophobic surface: 498.529	Hydrophilic surface: 90.27

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: 1

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Ions/Tautomers related molecules: no related molecules available.