MMsINC Database Search


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

MMsINC code: MMs02579928

Type: Neutral
Formula: C₂₂H₂₀ClN₃OS

SMILES:

Clc1cc(Nc2ncnc3scc(c23)-c2ccc(cc2)C(C)C)ccc1OC

InChI:

InChI=1/C22H20ClN3OS/c1-13(2)14-4-6-15(7-5-14)17-11-28-22-20(17)21(24-12-25-22)26-16-8-9-19(27-3)18(23)10-16/h4-13H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.84 kcal/mol

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -9.19966	SlogP: 6.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0728916	Sterimol/B1: 2.55001	Sterimol/B2: 3.13587	Sterimol/B3: 4.3685
Sterimol/B4: 10.465	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 637.859	Positive charged surface: 370.252	Negative charged surface: 263.843	Volume: 378.625
Hydrophobic surface: 531.475	Hydrophilic surface: 106.384

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.