MMsINC Database Search


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MMsINC code: MMs00607429

Type: Neutral
Formula: C₁₁H₁₅FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)N(CC)CC

InChI:

InChI=1/C11H15FN2S/c1-3-14(4-2)11(15)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7341 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.72518	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.13124	Sterimol/B1: 2.49231	Sterimol/B2: 2.52732	Sterimol/B3: 4.39127
Sterimol/B4: 6.4601	Sterimol/L: 12.7636

Surface and Volume Properties
Accessible surface: 437.797	Positive charged surface: 254.092	Negative charged surface: 183.706	Volume: 220.875
Hydrophobic surface: 345.16	Hydrophilic surface: 92.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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.