MMsINC Database Search


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MMsINC code: MMs01998509

Type: Neutral
Formula: C₁₄H₁₅FN₂O₃S

SMILES:

S1CC(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)C1C

InChI:

InChI=1/C14H15FN2O3S/c1-9-14(20)17(13(19)8-21-9)7-12(18)16-6-10-2-4-11(15)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2691 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -3.74781	SlogP: 1.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0410619	Sterimol/B1: 2.35941	Sterimol/B2: 3.00502	Sterimol/B3: 3.32637
Sterimol/B4: 6.4848	Sterimol/L: 16.5779

Surface and Volume Properties
Accessible surface: 534.81	Positive charged surface: 306.919	Negative charged surface: 227.892	Volume: 270.625
Hydrophobic surface: 369.315	Hydrophilic surface: 165.495

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.