MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00227762

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂S

SMILES:

Clc1ccc(NC(NC(=O)c2sccc2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H15ClN2O2S/c20-14-8-10-15(11-9-14)21-18(17(23)13-5-2-1-3-6-13)22-19(24)16-7-4-12-25-16/h1-12,18,21H,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6246 kcal/mol

Physical Properties
Molecular Weight: 370.86 g/mol	logS: -5.64275	SlogP: 4.4524	Reactive groups: 0

Topological Properties
Globularity: 0.137455	Sterimol/B1: 3.25513	Sterimol/B2: 3.36224	Sterimol/B3: 4.72792
Sterimol/B4: 9.26729	Sterimol/L: 15.9281

Surface and Volume Properties
Accessible surface: 605.761	Positive charged surface: 259.005	Negative charged surface: 346.757	Volume: 332.25
Hydrophobic surface: 536.437	Hydrophilic surface: 69.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.