MMsINC Database Search


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MMsINC code: MMs00019603

Type: Neutral
Formula: C₈H₉FN₂S

SMILES:

S=C(Nc1cc(F)ccc1C)N

InChI:

InChI=1/C8H9FN2S/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6174 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.0247	SlogP: 1.78962	Reactive groups: 0

Topological Properties
Globularity: 0.0538131	Sterimol/B1: 2.0114	Sterimol/B2: 2.51457	Sterimol/B3: 3.57786
Sterimol/B4: 6.89737	Sterimol/L: 10.7814

Surface and Volume Properties
Accessible surface: 359	Positive charged surface: 184.839	Negative charged surface: 174.162	Volume: 164.625
Hydrophobic surface: 218.272	Hydrophilic surface: 140.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.