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MMsINC code: MMs02581831

Type: Neutral
Formula: C₁₉H₁₃FN₂O₅S

SMILES:

S1\C(=C/c2ccccc2F)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=O

InChI:

InChI=1/C19H13FN2O5S/c20-13-7-3-1-5-11(13)9-15-17(24)22(19(27)28-15)10-16(23)21-14-8-4-2-6-12(14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3478 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -5.24548	SlogP: 3.1989	Reactive groups: 0

Topological Properties
Globularity: 0.0421441	Sterimol/B1: 2.24469	Sterimol/B2: 3.61194	Sterimol/B3: 5.18917
Sterimol/B4: 5.80661	Sterimol/L: 18.4993

Surface and Volume Properties
Accessible surface: 614.135	Positive charged surface: 307.758	Negative charged surface: 306.377	Volume: 333
Hydrophobic surface: 391.315	Hydrophilic surface: 222.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02581832
OTAVA-ZINC02936492