MMsINC Database Search


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MMsINC code: MMs03357199

Type: Neutral
Formula: C₁₅H₁₇FN₂O₄S

SMILES:

S1CC(NC(=O)C1CC(=O)Nc1ccc(F)cc1)C(OCC)=O

InChI:

InChI=1/C15H17FN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2433 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.81254	SlogP: 1.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0804744	Sterimol/B1: 2.3243	Sterimol/B2: 3.68708	Sterimol/B3: 3.82691
Sterimol/B4: 7.48637	Sterimol/L: 17.4749

Surface and Volume Properties
Accessible surface: 573.11	Positive charged surface: 358.456	Negative charged surface: 214.654	Volume: 293.25
Hydrophobic surface: 405.351	Hydrophilic surface: 167.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.