MMsINC Database Search


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MMsINC code: MMs00620255

Type: Neutral
Formula: C₁₁H₁₅FN₂S

SMILES:

S=C(Nc1ccccc1F)NCC(C)C

InChI:

InChI=1/C11H15FN2S/c1-8(2)7-13-11(15)14-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8884 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.67056	SlogP: 2.7681	Reactive groups: 0

Topological Properties
Globularity: 0.0332761	Sterimol/B1: 2.94324	Sterimol/B2: 2.9706	Sterimol/B3: 3.0419
Sterimol/B4: 4.9839	Sterimol/L: 14.7537

Surface and Volume Properties
Accessible surface: 450.159	Positive charged surface: 268.137	Negative charged surface: 182.022	Volume: 218.75
Hydrophobic surface: 326.304	Hydrophilic surface: 123.855

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.