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MMsINC code: MMs02925936

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)c2ccc(F)cc2)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C15H13FN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-2-4-9(16)5-3-8/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1666 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -3.64702	SlogP: 1.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0647129	Sterimol/B1: 3.916	Sterimol/B2: 4.05281	Sterimol/B3: 4.20604
Sterimol/B4: 4.92084	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 537.147	Positive charged surface: 260.172	Negative charged surface: 251.309	Volume: 277.25
Hydrophobic surface: 325.418	Hydrophilic surface: 211.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02925937
PUBCHEM-ZINC02785999