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MAYBRIDGE-ZINC02548454

MMsINC code: MMs02159639

Type: Ionized
Formula: C₇H₃N₂O₂S-

SMILES:

s1nc2c(n1)cccc2C(=O)[O-]

InChI:

InChI=1/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -2.12448	SlogP: 0.0548	Reactive groups: 0

Topological Properties
Globularity: 0.0159732	Sterimol/B1: 2.40552	Sterimol/B2: 2.45691	Sterimol/B3: 2.54992
Sterimol/B4: 6.87797	Sterimol/L: 9.40312

Surface and Volume Properties
Accessible surface: 316.863	Positive charged surface: 155.941	Negative charged surface: 160.922	Volume: 141.875
Hydrophobic surface: 116.99	Hydrophilic surface: 199.873

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

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Parent related molecule:

MMs02159638
MAYBRIDGE-ZINC02548454