MMsINC Database Search


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MMsINC code: MMs02089834

Type: Neutral
Formula: C₁₉H₁₃N₃O₂S

SMILES:

s1c2ncnc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2cc1

InChI:

InChI=1/C19H13N3O2S/c23-18(22-17-16-10-11-25-19(16)21-12-20-17)13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-12H,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9922 kcal/mol

Physical Properties
Molecular Weight: 347.398 g/mol	logS: -6.61663	SlogP: 4.7359	Reactive groups: 0

Topological Properties
Globularity: 0.0510278	Sterimol/B1: 2.78743	Sterimol/B2: 4.43334	Sterimol/B3: 4.81318
Sterimol/B4: 5.30936	Sterimol/L: 18.6005

Surface and Volume Properties
Accessible surface: 584.318	Positive charged surface: 298.379	Negative charged surface: 279.811	Volume: 313.625
Hydrophobic surface: 474.489	Hydrophilic surface: 109.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.