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MMsINC code: MMs01182374

Type: Neutral
Formula: C₁₅H₁₇FNO₃S-

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)[O-])C1c1ccccc1F

InChI:

InChI=1/C15H18FNO3S/c1-9(2)7-12(15(19)20)17-13(18)8-21-14(17)10-5-3-4-6-11(10)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,20)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7159 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -4.55716	SlogP: 1.6598	Reactive groups: 0

Topological Properties
Globularity: 0.219334	Sterimol/B1: 2.38164	Sterimol/B2: 4.56322	Sterimol/B3: 5.35043
Sterimol/B4: 7.0012	Sterimol/L: 13.1897

Surface and Volume Properties
Accessible surface: 497.497	Positive charged surface: 263.085	Negative charged surface: 234.412	Volume: 283
Hydrophobic surface: 328.052	Hydrophilic surface: 169.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01182375
COMGENEX-ZINC06687847