MMsINC Database Search


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

MMsINC code: MMs02002420

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)ccc1C

InChI:

InChI=1/C19H18ClN3O2S/c1-13-3-4-14(11-17(13)20)22-18(24)12-26-19-21-9-10-23(19)15-5-7-16(25-2)8-6-15/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.489 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.27168	SlogP: 4.57352	Reactive groups: 0

Topological Properties
Globularity: 0.023751	Sterimol/B1: 3.00779	Sterimol/B2: 3.32752	Sterimol/B3: 4.30028
Sterimol/B4: 8.58094	Sterimol/L: 18.0756

Surface and Volume Properties
Accessible surface: 657.504	Positive charged surface: 400.232	Negative charged surface: 257.272	Volume: 351.375
Hydrophobic surface: 549.783	Hydrophilic surface: 107.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.