MMsINC Database Search


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

MMsINC code: MMs01540964

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nc(cn2N)-c2ccccc2)cc1C

InChI:

InChI=1/C19H19ClN4O2S/c1-12-8-15(17(26-2)9-14(12)20)22-18(25)11-27-19-23-16(10-24(19)21)13-6-4-3-5-7-13/h3-10H,11,21H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9915 kcal/mol

Physical Properties
Molecular Weight: 402.906 g/mol	logS: -6.92892	SlogP: 3.96512	Reactive groups: 0

Topological Properties
Globularity: 0.0183968	Sterimol/B1: 2.56722	Sterimol/B2: 3.59812	Sterimol/B3: 4.1166
Sterimol/B4: 8.37038	Sterimol/L: 20.1768

Surface and Volume Properties
Accessible surface: 680.764	Positive charged surface: 399.706	Negative charged surface: 281.058	Volume: 363.75
Hydrophobic surface: 510.008	Hydrophilic surface: 170.756

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.