MMsINC Database Search


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MMsINC code: MMs00265116

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.711 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.07716	SlogP: 1.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0238448	Sterimol/B1: 2.67014	Sterimol/B2: 3.24857	Sterimol/B3: 3.25912
Sterimol/B4: 5.12159	Sterimol/L: 15.1179

Surface and Volume Properties
Accessible surface: 467.555	Positive charged surface: 291.697	Negative charged surface: 175.858	Volume: 232.75
Hydrophobic surface: 339.834	Hydrophilic surface: 127.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.