MMsINC Database Search


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MMsINC code: MMs02798738

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H15N3O3S/c1-24-14-7-4-12(5-8-14)17(22)20-13-6-9-16(19-11-13)21-18(23)15-3-2-10-25-15/h2-11H,1H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4981 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.23503	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.00874845	Sterimol/B1: 2.54667	Sterimol/B2: 2.73349	Sterimol/B3: 2.81554
Sterimol/B4: 5.38934	Sterimol/L: 21.8946

Surface and Volume Properties
Accessible surface: 606.526	Positive charged surface: 350.269	Negative charged surface: 256.257	Volume: 317.25
Hydrophobic surface: 503.153	Hydrophilic surface: 103.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.