MMsINC Database Search


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MMsINC code: MMs03775245

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂S

SMILES:

S1C(Cc2ccc(F)cc2)C(=O)N(CCN)C1=O

InChI:

InChI=1/C12H13FN2O2S/c13-9-3-1-8(2-4-9)7-10-11(16)15(6-5-14)12(17)18-10/h1-4,10H,5-7,14H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.296 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.05682	SlogP: 1.39087	Reactive groups: 0

Topological Properties
Globularity: 0.0613688	Sterimol/B1: 2.4914	Sterimol/B2: 2.87543	Sterimol/B3: 3.98738
Sterimol/B4: 4.84792	Sterimol/L: 15.316

Surface and Volume Properties
Accessible surface: 462.422	Positive charged surface: 259.758	Negative charged surface: 202.664	Volume: 232.375
Hydrophobic surface: 290.646	Hydrophilic surface: 171.776

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: no related molecules available.