MMsINC Database Search


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MMsINC code: MMs00334091

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C18H15N3O2S/c22-17(20-12-13-5-3-9-19-11-13)14-6-1-2-7-15(14)21-18(23)16-8-4-10-24-16/h1-11H,12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3997 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -3.81743	SlogP: 3.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0346415	Sterimol/B1: 2.52941	Sterimol/B2: 3.3224	Sterimol/B3: 3.90624
Sterimol/B4: 9.33947	Sterimol/L: 18.0913

Surface and Volume Properties
Accessible surface: 586.772	Positive charged surface: 331.554	Negative charged surface: 255.219	Volume: 313.75
Hydrophobic surface: 504.291	Hydrophilic surface: 82.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.