MMsINC Database Search


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MMsINC code: MMs01209729

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NCC)C1c1ccc(F)cc1

InChI:

InChI=1/C13H15FN2O2S/c1-2-15-11(17)7-16-12(18)8-19-13(16)9-3-5-10(14)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5697 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.24123	SlogP: 1.6313	Reactive groups: 0

Topological Properties
Globularity: 0.135222	Sterimol/B1: 3.29162	Sterimol/B2: 3.93884	Sterimol/B3: 4.36575
Sterimol/B4: 6.80076	Sterimol/L: 12.6968

Surface and Volume Properties
Accessible surface: 499.501	Positive charged surface: 296.455	Negative charged surface: 203.046	Volume: 255.25
Hydrophobic surface: 360.456	Hydrophilic surface: 139.045

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