MMsINC Database Search


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MMsINC code: MMs00681280

Type: Neutral
Formula: C₁₅H₁₁Cl₃N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(Cl)c(OC)cc1

InChI:

InChI=1/C15H11Cl3N2O2S/c1-22-13-5-3-9(7-12(13)18)19-15(23)20-14(21)10-4-2-8(16)6-11(10)17/h2-7H,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.664 kcal/mol

Physical Properties
Molecular Weight: 389.69 g/mol	logS: -7.07161	SlogP: 4.7822	Reactive groups: 0

Topological Properties
Globularity: 0.0171748	Sterimol/B1: 2.54112	Sterimol/B2: 3.66467	Sterimol/B3: 3.77388
Sterimol/B4: 5.93048	Sterimol/L: 19.4291

Surface and Volume Properties
Accessible surface: 586.302	Positive charged surface: 251.978	Negative charged surface: 334.324	Volume: 308.5
Hydrophobic surface: 484.447	Hydrophilic surface: 101.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.