MMsINC Database Search


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MMsINC code: MMs02979596

Type: Neutral
Formula: C₁₆H₁₄Cl₃IN₄OS

SMILES:

Ic1ccc(NC(=S)NC(NC(=O)Nc2ccccc2)C(Cl)(Cl)Cl)cc1

InChI:

InChI=1/C16H14Cl3IN4OS/c17-16(18,19)13(23-14(25)21-11-4-2-1-3-5-11)24-15(26)22-12-8-6-10(20)7-9-12/h1-9,13H,(H2,21,23,25)(H2,22,24,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.064 kcal/mol

Physical Properties
Molecular Weight: 543.644 g/mol	logS: -7.76249	SlogP: 5.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0785946	Sterimol/B1: 3.55258	Sterimol/B2: 4.04725	Sterimol/B3: 4.12398
Sterimol/B4: 9.56156	Sterimol/L: 16.1794

Surface and Volume Properties
Accessible surface: 688.482	Positive charged surface: 241.466	Negative charged surface: 447.017	Volume: 379.875
Hydrophobic surface: 423.893	Hydrophilic surface: 264.589

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.