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APOLLO-ZINC00128608

MMsINC code: MMs00043253

Type: Ionized
Formula: C₇H₃N₂O₂S-

SMILES:

s1nc2cc(ccc2n1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6408 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: 2.06137e-08	Sterimol/B1: 2.18491	Sterimol/B2: 2.18509	Sterimol/B3: 2.87672
Sterimol/B4: 4.98023	Sterimol/L: 10.948

Surface and Volume Properties
Accessible surface: 318.847	Positive charged surface: 154.541	Negative charged surface: 164.306	Volume: 142.75
Hydrophobic surface: 108.383	Hydrophilic surface: 210.464

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:

MMs00043252
APOLLO-ZINC00128608