MMsINC Database Search


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MMsINC code: MMs00627691

Type: Neutral
Formula: C₁₁H₁₅FN₂S

SMILES:

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

InChI:

InChI=1/C11H15FN2S/c1-3-8(2)13-11(15)14-10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H2,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4636 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.796	SlogP: 2.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0560518	Sterimol/B1: 2.10239	Sterimol/B2: 2.76375	Sterimol/B3: 3.67147
Sterimol/B4: 5.70923	Sterimol/L: 13.678

Surface and Volume Properties
Accessible surface: 444.344	Positive charged surface: 260.716	Negative charged surface: 183.628	Volume: 219.875
Hydrophobic surface: 328.672	Hydrophilic surface: 115.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.