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MMsINC code: MMs02320841

Type: Ionized
Formula: C₅H₃ClN₅O₂S-

SMILES:

Clc1nc(S(=O)([O-])=[NH])nc2[nH]cnc12

InChI:

InChI=1/C5H3ClN5O2S/c6-3-2-4(9-1-8-2)11-5(10-3)14(7,12)13/h1H,(H2-,7,8,9,10,11,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6859 kcal/mol

Physical Properties
Molecular Weight: 232.631 g/mol	logS: -3.37023	SlogP: -0.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0306754	Sterimol/B1: 2.78669	Sterimol/B2: 3.32981	Sterimol/B3: 3.72193
Sterimol/B4: 5.56835	Sterimol/L: 11.5932

Surface and Volume Properties
Accessible surface: 364.885	Positive charged surface: 151.204	Negative charged surface: 213.681	Volume: 158
Hydrophobic surface: 162.229	Hydrophilic surface: 202.656

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 3	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:

Parent related molecule:

MMs02320840
NCID-ZINC01688245