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MMsINC code: MMs01817271

Type: Neutral
Formula: C₁₄H₁₀Cl₂IN₃O₂S

SMILES:

Ic1ccc(nc1)NC(=S)NC(=O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C14H10Cl2IN3O2S/c15-8-1-3-11(10(16)5-8)22-7-13(21)20-14(23)19-12-4-2-9(17)6-18-12/h1-6H,7H2,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.9 kcal/mol

Physical Properties
Molecular Weight: 482.129 g/mol	logS: -6.4084	SlogP: 3.885	Reactive groups: 0

Topological Properties
Globularity: 0.00231139	Sterimol/B1: 2.50975	Sterimol/B2: 2.5253	Sterimol/B3: 2.56852
Sterimol/B4: 6.38339	Sterimol/L: 21.5048

Surface and Volume Properties
Accessible surface: 611.937	Positive charged surface: 236.374	Negative charged surface: 375.563	Volume: 321.375
Hydrophobic surface: 482.921	Hydrophilic surface: 129.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.