MMsINC Database Search


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MMsINC code: MMs00750855

Type: Neutral
Formula: C₁₁H₁₅FN₂OS

SMILES:

S=C(Nc1ccccc1F)NCCCOC

InChI:

InChI=1/C11H15FN2OS/c1-15-8-4-7-13-11(16)14-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0885 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.28422	SlogP: 2.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0232711	Sterimol/B1: 2.74532	Sterimol/B2: 3.07662	Sterimol/B3: 3.79216
Sterimol/B4: 4.17333	Sterimol/L: 17.0357

Surface and Volume Properties
Accessible surface: 480.253	Positive charged surface: 321.773	Negative charged surface: 158.48	Volume: 227.5
Hydrophobic surface: 381.466	Hydrophilic surface: 98.787

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.