MMsINC Database Search


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

MMsINC code: MMs02146823

Type: Neutral
Formula: C₇H₆Cl₂N₂S

SMILES:

Clc1cc(cc(Cl)c1)C(=S)NN

InChI:

InChI=1/C7H6Cl2N2S/c8-5-1-4(7(12)11-10)2-6(9)3-5/h1-3H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1039 kcal/mol

Physical Properties
Molecular Weight: 221.111 g/mol	logS: -4.1389	SlogP: 2.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0275046	Sterimol/B1: 2.34839	Sterimol/B2: 3.11087	Sterimol/B3: 3.32623
Sterimol/B4: 6.3301	Sterimol/L: 11.1962

Surface and Volume Properties
Accessible surface: 383.632	Positive charged surface: 128.033	Negative charged surface: 255.599	Volume: 175.375
Hydrophobic surface: 233.336	Hydrophilic surface: 150.296

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.