MMsINC Database Search


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

MMsINC code: MMs00510893

Type: Neutral
Formula: C₈H₅ClN₄O₂S₂

SMILES:

Clc1cc([N+](=O)[O-])c(Sc2sc(nn2)N)cc1

InChI:

InChI=1/C8H5ClN4O2S2/c9-4-1-2-6(5(3-4)13(14)15)16-8-12-11-7(10)17-8/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3529 kcal/mol

Physical Properties
Molecular Weight: 288.739 g/mol	logS: -6.01549	SlogP: 2.8331	Reactive groups: 0

Topological Properties
Globularity: 0.119669	Sterimol/B1: 2.44939	Sterimol/B2: 3.74944	Sterimol/B3: 4.42092
Sterimol/B4: 6.50478	Sterimol/L: 13.6267

Surface and Volume Properties
Accessible surface: 439.24	Positive charged surface: 145.73	Negative charged surface: 293.51	Volume: 212.75
Hydrophobic surface: 254.51	Hydrophilic surface: 184.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.