MMsINC Database Search


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

MMsINC code: MMs00405063

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CCN2c3c(SC2=O)cccc3)ccc1N1CCOCC1

InChI:

InChI=1/C20H20ClN3O3S/c21-15-13-14(5-6-16(15)23-9-11-27-12-10-23)22-19(25)7-8-24-17-3-1-2-4-18(17)28-20(24)26/h1-6,13H,7-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.757 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -4.943	SlogP: 4.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0423773	Sterimol/B1: 2.53009	Sterimol/B2: 3.85122	Sterimol/B3: 4.42032
Sterimol/B4: 7.3104	Sterimol/L: 19.6989

Surface and Volume Properties
Accessible surface: 655.835	Positive charged surface: 386.354	Negative charged surface: 269.481	Volume: 368.125
Hydrophobic surface: 500.889	Hydrophilic surface: 154.946

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.