MMsINC Database Search


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MMsINC code: MMs01263186

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC(CC)(C)C

InChI:

InChI=1/C12H16Cl2N2S/c1-4-12(2,3)16-11(17)15-10-6-5-8(13)7-9(10)14/h5-7H,4H2,1-3H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.939 kcal/mol

Physical Properties
Molecular Weight: 291.246 g/mol	logS: -5.29681	SlogP: 4.4684	Reactive groups: 0

Topological Properties
Globularity: 0.107524	Sterimol/B1: 2.569	Sterimol/B2: 3.29541	Sterimol/B3: 5.10536
Sterimol/B4: 5.5378	Sterimol/L: 14.5766

Surface and Volume Properties
Accessible surface: 492.649	Positive charged surface: 232.385	Negative charged surface: 260.264	Volume: 259.875
Hydrophobic surface: 376.167	Hydrophilic surface: 116.482

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.