MMsINC Database Search


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MMsINC code: MMs00488394

Type: Neutral
Formula: C₁₇H₁₅FN₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N/c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C17H15FN2OS/c18-14-8-6-13(7-9-14)16-12-22-17(20(16)10-11-21)19-15-4-2-1-3-5-15/h1-9,12,21H,10-11H2/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5092 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -4.37518	SlogP: 3.8529	Reactive groups: 0

Topological Properties
Globularity: 0.077627	Sterimol/B1: 3.49025	Sterimol/B2: 3.78654	Sterimol/B3: 3.85386
Sterimol/B4: 5.38155	Sterimol/L: 16.6502

Surface and Volume Properties
Accessible surface: 530.996	Positive charged surface: 309.025	Negative charged surface: 221.971	Volume: 290.5
Hydrophobic surface: 447.436	Hydrophilic surface: 83.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.