MMsINC Database Search


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MMsINC code: MMs00534322

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂S

SMILES:

S(CCN)C1CC(=O)N(Cc2ccc(F)cc2)C1=O

InChI:

InChI=1/C13H15FN2O2S/c14-10-3-1-9(2-4-10)8-16-12(17)7-11(13(16)18)19-6-5-15/h1-4,11H,5-8,15H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3697 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -2.82131	SlogP: 1.4115	Reactive groups: 0

Topological Properties
Globularity: 0.119973	Sterimol/B1: 2.91072	Sterimol/B2: 3.57912	Sterimol/B3: 4.33436
Sterimol/B4: 6.81938	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 492.21	Positive charged surface: 303.627	Negative charged surface: 188.583	Volume: 254.5
Hydrophobic surface: 330.22	Hydrophilic surface: 161.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00534323
CHEMBLOCK-ZINC02886650