MMsINC Database Search


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MMsINC code: MMs00059621

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H13N3O2S/c21-16(12-3-1-9-18-11-12)19-13-5-7-14(8-6-13)20-17(22)15-4-2-10-23-15/h1-11H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0873 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -3.87339	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.0138019	Sterimol/B1: 2.44454	Sterimol/B2: 2.64863	Sterimol/B3: 3.14658
Sterimol/B4: 5.43457	Sterimol/L: 20.0694

Surface and Volume Properties
Accessible surface: 561.141	Positive charged surface: 301.272	Negative charged surface: 259.869	Volume: 292.375
Hydrophobic surface: 466.067	Hydrophilic surface: 95.074

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.