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MMsINC code: MMs01188431

Type: Ionized
Formula: C₂₁H₁₅FN₃O₃S-

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1Cc1ccc(F)cc1)C(=O)[O-]

InChI:

InChI=1/C21H16FN3O3S/c22-15-6-3-13(4-7-15)12-25-17-8-5-14(21(27)28)10-16(17)24-19(25)11-23-20(26)18-2-1-9-29-18/h1-10H,11-12H2,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6454 kcal/mol

Physical Properties
Molecular Weight: 408.433 g/mol	logS: -5.54384	SlogP: 3.1115	Reactive groups: 0

Topological Properties
Globularity: 0.159528	Sterimol/B1: 3.0585	Sterimol/B2: 3.56337	Sterimol/B3: 5.4361
Sterimol/B4: 5.77289	Sterimol/L: 17.1648

Surface and Volume Properties
Accessible surface: 592.822	Positive charged surface: 285.226	Negative charged surface: 307.595	Volume: 360.875
Hydrophobic surface: 428.947	Hydrophilic surface: 163.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01188430
COMGENEX-ZINC06696639