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MMsINC code: MMs01147295

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)NCC

InChI:

InChI=1/C16H16Cl2N2OS/c1-2-19-16(21)20-7-5-14-12(6-8-22-14)15(20)11-4-3-10(17)9-13(11)18/h3-4,6,8-9,15H,2,5,7H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9689 kcal/mol

Physical Properties
Molecular Weight: 355.289 g/mol	logS: -4.82047	SlogP: 4.82737	Reactive groups: 0

Topological Properties
Globularity: 0.157945	Sterimol/B1: 3.70245	Sterimol/B2: 5.27298	Sterimol/B3: 6.00366
Sterimol/B4: 6.82204	Sterimol/L: 13.5806

Surface and Volume Properties
Accessible surface: 551.306	Positive charged surface: 281.375	Negative charged surface: 269.93	Volume: 307.375
Hydrophobic surface: 514.142	Hydrophilic surface: 37.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.