MMsINC Database Search


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

MMsINC code: MMs02800498

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc(C(=O)Nc2ccccc2C)c(n1)C

InChI:

InChI=1/C19H16ClN3O2S/c1-11-7-3-6-10-15(11)22-18(25)16-12(2)21-19(26-16)23-17(24)13-8-4-5-9-14(13)20/h3-10H,1-2H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3495 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.1573	SlogP: 4.91794	Reactive groups: 0

Topological Properties
Globularity: 0.0117017	Sterimol/B1: 2.20116	Sterimol/B2: 2.49231	Sterimol/B3: 3.63107
Sterimol/B4: 8.80625	Sterimol/L: 19.5707

Surface and Volume Properties
Accessible surface: 631.092	Positive charged surface: 324.53	Negative charged surface: 306.562	Volume: 340.75
Hydrophobic surface: 550.131	Hydrophilic surface: 80.961

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.