MMsINC Database Search


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MMsINC code: MMs00776565

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂S

SMILES:

Clc1cc(C)c(NC(=S)NCCc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2N2S/c1-11-10-14(18)6-7-15(11)20-16(21)19-9-8-12-2-4-13(17)5-3-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1877 kcal/mol

Physical Properties
Molecular Weight: 339.29 g/mol	logS: -6.10325	SlogP: 4.83089	Reactive groups: 0

Topological Properties
Globularity: 0.0443247	Sterimol/B1: 1.969	Sterimol/B2: 3.44368	Sterimol/B3: 3.58036
Sterimol/B4: 6.83364	Sterimol/L: 19.1226

Surface and Volume Properties
Accessible surface: 582.101	Positive charged surface: 264.559	Negative charged surface: 317.542	Volume: 308.625
Hydrophobic surface: 502.387	Hydrophilic surface: 79.714

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.