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MMsINC code: MMs03430464

Type: Neutral
Formula: C₉H₁₄FNO₃S

SMILES:

SCC(C(=O)N1CC(F)CC1C(O)=O)C

InChI:

InChI=1/C9H14FNO3S/c1-5(4-15)8(12)11-3-6(10)2-7(11)9(13)14/h5-7,15H,2-4H2,1H3,(H,13,14)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.857 kcal/mol

Physical Properties
Molecular Weight: 235.279 g/mol	logS: -1.39941	SlogP: 0.9958	Reactive groups: 1

Topological Properties
Globularity: 0.130841	Sterimol/B1: 2.12888	Sterimol/B2: 3.62484	Sterimol/B3: 4.31365
Sterimol/B4: 5.24394	Sterimol/L: 12.1636

Surface and Volume Properties
Accessible surface: 416.21	Positive charged surface: 252.181	Negative charged surface: 164.03	Volume: 202
Hydrophobic surface: 204.637	Hydrophilic surface: 211.573

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03430465
PUBCHEM-ZINC05888630