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MMsINC code: MMs00538206

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₄OS

SMILES:

Clc1cc(Cl)c[n+]([O-])c1N1CCN(CC1)C(=S)Nc1ccccc1

InChI:

InChI=1/C16H16Cl2N4OS/c17-12-10-14(18)15(22(23)11-12)20-6-8-21(9-7-20)16(24)19-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.118 kcal/mol

Physical Properties
Molecular Weight: 383.303 g/mol	logS: -5.50136	SlogP: 3.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0573247	Sterimol/B1: 3.57785	Sterimol/B2: 3.58289	Sterimol/B3: 4.0308
Sterimol/B4: 4.80392	Sterimol/L: 18.6841

Surface and Volume Properties
Accessible surface: 590.676	Positive charged surface: 279.285	Negative charged surface: 311.391	Volume: 325.125
Hydrophobic surface: 498.086	Hydrophilic surface: 92.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.