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MMsINC code: MMs02642909

Type: Ionized
Formula: C₁₄H₁₁N₄O₂S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])N\N=C\c1cccnc1

InChI:

InChI=1/C14H12N4O2S/c19-13(20)11-4-1-5-12(7-11)17-14(21)18-16-9-10-3-2-6-15-8-10/h1-9H,(H,19,20)(H2,17,18,21)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7969 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -3.44211	SlogP: 0.7656	Reactive groups: 0

Topological Properties
Globularity: 1.19232e-08	Sterimol/B1: 2.33287	Sterimol/B2: 2.33313	Sterimol/B3: 2.56936
Sterimol/B4: 7.88912	Sterimol/L: 17.6423

Surface and Volume Properties
Accessible surface: 533.957	Positive charged surface: 270.757	Negative charged surface: 263.2	Volume: 274.375
Hydrophobic surface: 304.588	Hydrophilic surface: 229.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02642908
PUBCHEM-ZINC00234227