MMsINC Database Search


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MMsINC code: MMs00760967

Type: Neutral
Formula: C₁₅H₁₆F₃NO₄S

SMILES:

S1C(C(OCC)=O)C2(O)CC1(Oc1nc(cc(c12)C)C)C(F)(F)F

InChI:

InChI=1/C15H16F3NO4S/c1-4-22-12(20)10-13(21)6-14(24-10,15(16,17)18)23-11-9(13)7(2)5-8(3)19-11/h5,10,21H,4,6H2,1-3H3/t10-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.224 kcal/mol

Physical Properties
Molecular Weight: 363.356 g/mol	logS: -4.41237	SlogP: 3.33704	Reactive groups: 0

Topological Properties
Globularity: 0.411755	Sterimol/B1: 2.45304	Sterimol/B2: 4.34605	Sterimol/B3: 5.25597
Sterimol/B4: 7.07107	Sterimol/L: 11.809

Surface and Volume Properties
Accessible surface: 502.338	Positive charged surface: 263.578	Negative charged surface: 238.76	Volume: 288.25
Hydrophobic surface: 274.065	Hydrophilic surface: 228.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.