MMsINC Database Search


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

MMsINC code: MMs00112270

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₂S

SMILES:

Clc1cc(ccc1Cl)C(=O)NNC(=O)c1sccc1

InChI:

InChI=1/C12H8Cl2N2O2S/c13-8-4-3-7(6-9(8)14)11(17)15-16-12(18)10-2-1-5-19-10/h1-6H,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0635 kcal/mol

Physical Properties
Molecular Weight: 315.18 g/mol	logS: -4.85865	SlogP: 3.1297	Reactive groups: 0

Topological Properties
Globularity: 2.56251e-07	Sterimol/B1: 2.18479	Sterimol/B2: 2.1852	Sterimol/B3: 4.26858
Sterimol/B4: 4.70392	Sterimol/L: 17.2009

Surface and Volume Properties
Accessible surface: 504.997	Positive charged surface: 165.624	Negative charged surface: 339.373	Volume: 252.875
Hydrophobic surface: 405.726	Hydrophilic surface: 99.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.