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MMsINC code: MMs00452033

Type: Neutral
Formula: C₁₃H₁₇FN₂O₃S

SMILES:

S(CCC(NC(=O)NCc1ccccc1F)C(O)=O)C

InChI:

InChI=1/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.44516 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -2.8567	SlogP: 2.0976	Reactive groups: 1

Topological Properties
Globularity: 0.0646318	Sterimol/B1: 2.13663	Sterimol/B2: 3.25206	Sterimol/B3: 3.77714
Sterimol/B4: 9.22499	Sterimol/L: 15.1054

Surface and Volume Properties
Accessible surface: 555.639	Positive charged surface: 317.8	Negative charged surface: 237.839	Volume: 270.5
Hydrophobic surface: 372.126	Hydrophilic surface: 183.513

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00452034
AURORAFEINCHEMIE-ZINC02198778