MMsINC Database Search


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

MMsINC code: MMs03698583

Type: Neutral
Formula: C₂₀H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)\C=C(\C(=O)c1sccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H13ClN2OS/c21-14-9-7-13(8-10-14)12-15(19(24)18-6-3-11-25-18)20-22-16-4-1-2-5-17(16)23-20/h1-12H,(H,22,23)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3321 kcal/mol

Physical Properties
Molecular Weight: 364.856 g/mol	logS: -6.53348	SlogP: 5.7013	Reactive groups: 1

Topological Properties
Globularity: 0.0510937	Sterimol/B1: 3.55906	Sterimol/B2: 3.71435	Sterimol/B3: 4.90149
Sterimol/B4: 6.72765	Sterimol/L: 17.196

Surface and Volume Properties
Accessible surface: 589.676	Positive charged surface: 254.2	Negative charged surface: 335.475	Volume: 327.375
Hydrophobic surface: 532.859	Hydrophilic surface: 56.817

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.