MMsINC Database Search


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MMsINC code: MMs01210742

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NC)C1c1ccccc1F

InChI:

InChI=1/C12H13FN2O2S/c1-14-10(16)6-15-11(17)7-18-12(15)8-4-2-3-5-9(8)13/h2-5,12H,6-7H2,1H3,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4608 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -2.91402	SlogP: 1.2412	Reactive groups: 0

Topological Properties
Globularity: 0.207806	Sterimol/B1: 2.35905	Sterimol/B2: 3.8268	Sterimol/B3: 4.17684
Sterimol/B4: 7.81361	Sterimol/L: 12.0842

Surface and Volume Properties
Accessible surface: 462.426	Positive charged surface: 283.55	Negative charged surface: 178.876	Volume: 237.875
Hydrophobic surface: 338.146	Hydrophilic surface: 124.28

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.