MMsINC Database Search


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MMsINC code: MMs02998669

Type: Neutral
Formula: C₁₂H₁₄Cl₃IN₄OS

SMILES:

Ic1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl

InChI:

InChI=1/C12H14Cl3IN4OS/c1-20(2)11(21)19-9(12(13,14)15)18-10(22)17-8-6-4-3-5-7(8)16/h3-6,9H,1-2H3,(H,19,21)(H2,17,18,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3638 kcal/mol

Physical Properties
Molecular Weight: 495.6 g/mol	logS: -5.83264	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.0731065	Sterimol/B1: 2.21143	Sterimol/B2: 3.74361	Sterimol/B3: 3.86479
Sterimol/B4: 8.43155	Sterimol/L: 14.6826

Surface and Volume Properties
Accessible surface: 608.195	Positive charged surface: 258.904	Negative charged surface: 349.291	Volume: 336.875
Hydrophobic surface: 378.943	Hydrophilic surface: 229.252

Pharmacophoric Properties
Hydrogen bond donors: 3	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.