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MMsINC code: MMs02155951

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NC2CCCC2)ccc1Cl

InChI:

InChI=1/C12H14Cl2N2S/c13-10-6-5-9(7-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2898 kcal/mol

Physical Properties
Molecular Weight: 289.23 g/mol	logS: -5.06933	SlogP: 4.2224	Reactive groups: 0

Topological Properties
Globularity: 0.0639186	Sterimol/B1: 2.79848	Sterimol/B2: 3.12418	Sterimol/B3: 3.77465
Sterimol/B4: 5.38202	Sterimol/L: 15.4956

Surface and Volume Properties
Accessible surface: 492.802	Positive charged surface: 250.226	Negative charged surface: 242.576	Volume: 253.625
Hydrophobic surface: 412.804	Hydrophilic surface: 79.998

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.