MMsINC Database Search


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MMsINC code: MMs00362315

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1C1N(N=C(C1)c1sccc1)c1ccccc1

InChI:

InChI=1/C19H14Cl2N2S/c20-13-8-9-15(16(21)11-13)18-12-17(19-7-4-10-24-19)22-23(18)14-5-2-1-3-6-14/h1-11,18H,12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0021 kcal/mol

Physical Properties
Molecular Weight: 373.307 g/mol	logS: -6.4552	SlogP: 6.5061	Reactive groups: 0

Topological Properties
Globularity: 0.127443	Sterimol/B1: 2.79973	Sterimol/B2: 4.40604	Sterimol/B3: 4.4669
Sterimol/B4: 9.43725	Sterimol/L: 14.4089

Surface and Volume Properties
Accessible surface: 589.099	Positive charged surface: 234.656	Negative charged surface: 354.443	Volume: 331.375
Hydrophobic surface: 576.567	Hydrophilic surface: 12.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.