MMsINC Database Search


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MMsINC code: MMs01504524

Type: Neutral
Formula: C₁₆H₁₉F₂NO₅S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C16H19F2NO5S/c1-10(14(20)19-12-4-2-3-5-12)24-15(21)11-6-8-13(9-7-11)25(22,23)16(17)18/h6-10,12,16H,2-5H2,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0126 kcal/mol

Physical Properties
Molecular Weight: 375.392 g/mol	logS: -3.44687	SlogP: 2.7069	Reactive groups: 0

Topological Properties
Globularity: 0.0489793	Sterimol/B1: 2.21929	Sterimol/B2: 3.18144	Sterimol/B3: 4.10348
Sterimol/B4: 7.04475	Sterimol/L: 18.4779

Surface and Volume Properties
Accessible surface: 611.071	Positive charged surface: 330.192	Negative charged surface: 280.879	Volume: 316.25
Hydrophobic surface: 390.803	Hydrophilic surface: 220.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.