MMsINC Database Search


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MMsINC code: MMs00635439

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1ccc(cc1)CC

InChI:

InChI=1/C15H14Cl2N2S/c1-2-10-3-6-12(7-4-10)18-15(20)19-14-8-5-11(16)9-13(14)17/h3-9H,2H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.19 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.92641	SlogP: 5.36467	Reactive groups: 0

Topological Properties
Globularity: 0.0569646	Sterimol/B1: 3.25221	Sterimol/B2: 3.79769	Sterimol/B3: 4.01731
Sterimol/B4: 4.37933	Sterimol/L: 17.7429

Surface and Volume Properties
Accessible surface: 550.192	Positive charged surface: 252.081	Negative charged surface: 298.111	Volume: 284
Hydrophobic surface: 449.846	Hydrophilic surface: 100.346

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.