MMsINC Database Search


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MMsINC code: MMs00239808

Type: Neutral
Formula: C₁₇H₁₄FN₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccc(F)cc1

InChI:

InChI=1/C17H14FN3OS/c18-12-5-7-13(8-6-12)21-16-15(4-1-9-19-16)17(22)20-11-14-3-2-10-23-14/h1-10H,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9697 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -4.074	SlogP: 4.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0328689	Sterimol/B1: 2.4861	Sterimol/B2: 2.76284	Sterimol/B3: 4.47261
Sterimol/B4: 7.4065	Sterimol/L: 18.1413

Surface and Volume Properties
Accessible surface: 567.024	Positive charged surface: 300.391	Negative charged surface: 266.633	Volume: 296
Hydrophobic surface: 509.972	Hydrophilic surface: 57.052

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