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MMsINC code: MMs02738768

Type: Neutral
Formula: C₁₆H₁₅Cl₃N₄OS

SMILES:

ClC(Cl)(Cl)C(NC(=O)Nc1ccccc1)NC(=S)Nc1ccccc1

InChI:

InChI=1/C16H15Cl3N4OS/c17-16(18,19)13(22-14(24)20-11-7-3-1-4-8-11)23-15(25)21-12-9-5-2-6-10-12/h1-10,13H,(H2,20,22,24)(H2,21,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1813 kcal/mol

Physical Properties
Molecular Weight: 417.748 g/mol	logS: -6.77097	SlogP: 4.9109	Reactive groups: 0

Topological Properties
Globularity: 0.119117	Sterimol/B1: 2.51031	Sterimol/B2: 3.44149	Sterimol/B3: 4.36237
Sterimol/B4: 9.363	Sterimol/L: 14.8429

Surface and Volume Properties
Accessible surface: 637.911	Positive charged surface: 268.344	Negative charged surface: 369.567	Volume: 346.875
Hydrophobic surface: 373.715	Hydrophilic surface: 264.196

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.