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MMsINC code: MMs02255871

Type: Tautomer
Formula: C₅H₄ClN₄S+

SMILES:

ClC1=NC(=S)c2[nH]c[nH+]c2N1

InChI:

InChI=1/C5H3ClN4S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.24788 kcal/mol

Physical Properties
Molecular Weight: 187.634 g/mol	logS: -3.30998	SlogP: 0.5246	Reactive groups: 0

Topological Properties
Globularity: 1.855e-08	Sterimol/B1: 2.33269	Sterimol/B2: 2.33331	Sterimol/B3: 3.17471
Sterimol/B4: 6.13549	Sterimol/L: 10.6326

Surface and Volume Properties
Accessible surface: 331.526	Positive charged surface: 167.779	Negative charged surface: 163.748	Volume: 145.125
Hydrophobic surface: 22.5918	Hydrophilic surface: 308.9342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02255870
NCID-ZINC01603129