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MMsINC code: MMs01188430

Type: Neutral
Formula: C₂₁H₁₆FN₃O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6348 kcal/mol

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -5.28339	SlogP: 4.4462	Reactive groups: 0

Topological Properties
Globularity: 0.130675	Sterimol/B1: 3.25987	Sterimol/B2: 3.38531	Sterimol/B3: 5.56286
Sterimol/B4: 7.06292	Sterimol/L: 17.7598

Surface and Volume Properties
Accessible surface: 615.179	Positive charged surface: 300.379	Negative charged surface: 314.8	Volume: 360
Hydrophobic surface: 439.063	Hydrophilic surface: 176.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01188431
COMGENEX-ZINC06696639