MMsINC Database Search


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

MMsINC code: MMs01669461

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₂S

SMILES:

Clc1ccc(Cl)cc1-c1nc(sc1)NC(=O)c1cccnc1OCC

InChI:

InChI=1/C17H13Cl2N3O2S/c1-2-24-16-11(4-3-7-20-16)15(23)22-17-21-14(9-25-17)12-8-10(18)5-6-13(12)19/h3-9H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2967 kcal/mol

Physical Properties
Molecular Weight: 394.282 g/mol	logS: -6.12071	SlogP: 5.1629	Reactive groups: 0

Topological Properties
Globularity: 0.0209337	Sterimol/B1: 1.969	Sterimol/B2: 3.60862	Sterimol/B3: 4.09481
Sterimol/B4: 8.6108	Sterimol/L: 17.7805

Surface and Volume Properties
Accessible surface: 624.318	Positive charged surface: 320.335	Negative charged surface: 303.983	Volume: 330.375
Hydrophobic surface: 535.008	Hydrophilic surface: 89.31

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.