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MMsINC code: MMs00469405

Type: Ionized
Formula: C₁₃H₁₆FN₂O₃S-

SMILES:

S(CCC(NC(=O)NCc1ccc(F)cc1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.1296 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -3.11715	SlogP: 0.7629	Reactive groups: 1

Topological Properties
Globularity: 0.0731151	Sterimol/B1: 2.21941	Sterimol/B2: 3.53519	Sterimol/B3: 3.65165
Sterimol/B4: 8.67909	Sterimol/L: 15.4577

Surface and Volume Properties
Accessible surface: 549.645	Positive charged surface: 291.664	Negative charged surface: 257.981	Volume: 271.875
Hydrophobic surface: 365.848	Hydrophilic surface: 183.797

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:

MMs00469404
AURORAFEINCHEMIE-ZINC04301946