MMsINC Database Search


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MMsINC code: MMs00620261

Type: Neutral
Formula: C₁₂H₁₅FN₂S

SMILES:

S=C(Nc1ccccc1F)NC1CCCC1

InChI:

InChI=1/C12H15FN2S/c13-10-7-3-4-8-11(10)15-12(16)14-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5361 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -3.89573	SlogP: 3.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0655884	Sterimol/B1: 2.50661	Sterimol/B2: 3.40802	Sterimol/B3: 3.49887
Sterimol/B4: 5.39406	Sterimol/L: 14.3134

Surface and Volume Properties
Accessible surface: 450.704	Positive charged surface: 274.268	Negative charged surface: 176.436	Volume: 227.5
Hydrophobic surface: 371.135	Hydrophilic surface: 79.569

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.