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MMsINC code: MMs02642908

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S

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)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.933 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -3.18166	SlogP: 2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0303048	Sterimol/B1: 2.45257	Sterimol/B2: 2.87851	Sterimol/B3: 3.85532
Sterimol/B4: 6.72804	Sterimol/L: 17.561

Surface and Volume Properties
Accessible surface: 535.405	Positive charged surface: 317.756	Negative charged surface: 217.649	Volume: 268.25
Hydrophobic surface: 305.298	Hydrophilic surface: 230.107

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02642909
PUBCHEM-ZINC00234227