MMsINC Database Search


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

MMsINC code: MMs02544404

Type: Neutral
Formula: C₇H₆Cl₂N₂S

SMILES:

Clc1c(NC(=S)N)cccc1Cl

InChI:

InChI=1/C7H6Cl2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0601 kcal/mol

Physical Properties
Molecular Weight: 221.111 g/mol	logS: -4.03783	SlogP: 2.6489	Reactive groups: 0

Topological Properties
Globularity: 0.0387421	Sterimol/B1: 2.21861	Sterimol/B2: 2.51266	Sterimol/B3: 3.87179
Sterimol/B4: 6.33238	Sterimol/L: 11.0655

Surface and Volume Properties
Accessible surface: 373.095	Positive charged surface: 142.988	Negative charged surface: 230.107	Volume: 174
Hydrophobic surface: 230.409	Hydrophilic surface: 142.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.