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MMsINC code: MMs02574365

Type: Neutral
Formula: C₁₇H₁₈FN₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCc2ccccc2F)cc1)\NCC

InChI:

InChI=1/C17H18FN3OS/c1-2-19-17(23)21-20-11-13-7-9-15(10-8-13)22-12-14-5-3-4-6-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0288 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.34991	SlogP: 3.9003	Reactive groups: 0

Topological Properties
Globularity: 0.00372186	Sterimol/B1: 2.37505	Sterimol/B2: 2.37562	Sterimol/B3: 3.82841
Sterimol/B4: 5.63674	Sterimol/L: 21.6239

Surface and Volume Properties
Accessible surface: 610.938	Positive charged surface: 353.249	Negative charged surface: 257.688	Volume: 314.75
Hydrophobic surface: 464.32	Hydrophilic surface: 146.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.