MMsINC Database Search


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MMsINC code: MMs00265117

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8202 kcal/mol

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

Topological Properties
Globularity: 0.0585827	Sterimol/B1: 2.42257	Sterimol/B2: 3.11604	Sterimol/B3: 3.94045
Sterimol/B4: 4.2752	Sterimol/L: 15.2235

Surface and Volume Properties
Accessible surface: 468.191	Positive charged surface: 291.003	Negative charged surface: 177.188	Volume: 232.625
Hydrophobic surface: 340.061	Hydrophilic surface: 128.13

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.