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MMsINC code: MMs03904675

Type: Ionized
Formula: C₁₄H₁₈FN₂O₃S-

SMILES:

S(CCC(NC(=O)NCCc1ccccc1F)C(=O)[O-])C

InChI:

InChI=1/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6118 kcal/mol

Physical Properties
Molecular Weight: 313.373 g/mol	logS: -3.17862	SlogP: 0.53897	Reactive groups: 1

Topological Properties
Globularity: 0.0639811	Sterimol/B1: 2.46182	Sterimol/B2: 2.68409	Sterimol/B3: 3.92252
Sterimol/B4: 8.75673	Sterimol/L: 15.8638

Surface and Volume Properties
Accessible surface: 557.399	Positive charged surface: 305.928	Negative charged surface: 251.471	Volume: 287.25
Hydrophobic surface: 378.83	Hydrophilic surface: 178.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03904674
PUBCHEM-ZINC06928694