MMsINC Database Search


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MMsINC code: MMs02636953

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂S

SMILES:

Clc1ccc(N2/C(/SC=C2C)=N/c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H12Cl2N2S/c1-11-10-21-16(19-14-6-2-12(17)3-7-14)20(11)15-8-4-13(18)5-9-15/h2-10H,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.693 kcal/mol

Physical Properties
Molecular Weight: 335.258 g/mol	logS: -5.81464	SlogP: 6.0956	Reactive groups: 0

Topological Properties
Globularity: 0.218968	Sterimol/B1: 3.54661	Sterimol/B2: 3.80723	Sterimol/B3: 4.1719
Sterimol/B4: 6.0554	Sterimol/L: 13.2429

Surface and Volume Properties
Accessible surface: 477.136	Positive charged surface: 199.279	Negative charged surface: 277.857	Volume: 286.875
Hydrophobic surface: 407.359	Hydrophilic surface: 69.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.