MMsINC Database Search


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MMsINC code: MMs02798657

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H15N3O2S/c22-17(11-13-5-2-1-3-6-13)20-14-8-9-16(19-12-14)21-18(23)15-7-4-10-24-15/h1-10,12H,11H2,(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)=80.2411 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.24612	SlogP: 3.57657	Reactive groups: 0

Topological Properties
Globularity: 0.0381205	Sterimol/B1: 2.42865	Sterimol/B2: 3.53562	Sterimol/B3: 4.12773
Sterimol/B4: 5.93642	Sterimol/L: 19.6154

Surface and Volume Properties
Accessible surface: 602.06	Positive charged surface: 338.845	Negative charged surface: 263.215	Volume: 310.625
Hydrophobic surface: 505.884	Hydrophilic surface: 96.176

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.