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MMsINC code: MMs00473630

Type: Ionized
Formula: C₁₅H₁₆FN₂O₃S-

SMILES:

S(CCC(NC(=O)c1n(c2c(c1)cc(F)cc2)C)C(=O)[O-])C

InChI:

InChI=1/C15H17FN2O3S/c1-18-12-4-3-10(16)7-9(12)8-13(18)14(19)17-11(15(20)21)5-6-22-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.258 kcal/mol

Physical Properties
Molecular Weight: 323.368 g/mol	logS: -3.61276	SlogP: 1.278	Reactive groups: 0

Topological Properties
Globularity: 0.112217	Sterimol/B1: 2.40186	Sterimol/B2: 3.17018	Sterimol/B3: 5.48541
Sterimol/B4: 7.43447	Sterimol/L: 14.7833

Surface and Volume Properties
Accessible surface: 558.375	Positive charged surface: 288.596	Negative charged surface: 263.992	Volume: 288.75
Hydrophobic surface: 406.585	Hydrophilic surface: 151.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00473629
AURORAFEINCHEMIE-ZINC05306646