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MMsINC code: MMs01223780

Type: Neutral
Formula: C₁₄H₁₈FNO₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(O)=O)c1ccc(F)cc1

InChI:

InChI=1/C14H18FNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6484 kcal/mol

Physical Properties
Molecular Weight: 315.365 g/mol	logS: -2.30241	SlogP: 1.995	Reactive groups: 0

Topological Properties
Globularity: 0.156646	Sterimol/B1: 2.73358	Sterimol/B2: 3.76801	Sterimol/B3: 4.84399
Sterimol/B4: 5.79314	Sterimol/L: 13.5443

Surface and Volume Properties
Accessible surface: 512.163	Positive charged surface: 290.092	Negative charged surface: 222.071	Volume: 270.75
Hydrophobic surface: 358.591	Hydrophilic surface: 153.572

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01223781
ENAMINE-ZINC00091177