MMsINC Database Search


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MMsINC code: MMs02998671

Type: Neutral
Formula: C₁₂H₁₄Cl₃IN₄OS

SMILES:

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

InChI:

InChI=1/C12H14Cl3IN4OS/c1-20(2)11(21)19-9(12(13,14)15)18-10(22)17-8-5-3-7(16)4-6-8/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)=74.5624 kcal/mol

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

Topological Properties
Globularity: 0.071418	Sterimol/B1: 2.19561	Sterimol/B2: 3.7102	Sterimol/B3: 3.72131
Sterimol/B4: 8.54158	Sterimol/L: 16.3324

Surface and Volume Properties
Accessible surface: 614.504	Positive charged surface: 259.313	Negative charged surface: 355.191	Volume: 334.875
Hydrophobic surface: 375.953	Hydrophilic surface: 238.551

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.