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MMsINC code: MMs01013944

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂S

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H16FN3O2S/c22-17-9-5-15(6-10-17)13-28-21-24-18-2-1-11-23-19(18)25(21)12-14-3-7-16(8-4-14)20(26)27/h1-11H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.54 kcal/mol

Physical Properties
Molecular Weight: 393.442 g/mol	logS: -7.10083	SlogP: 5.142	Reactive groups: 0

Topological Properties
Globularity: 0.0881767	Sterimol/B1: 2.33458	Sterimol/B2: 2.41672	Sterimol/B3: 5.04467
Sterimol/B4: 11.4106	Sterimol/L: 15.8733

Surface and Volume Properties
Accessible surface: 648.621	Positive charged surface: 377.344	Negative charged surface: 271.277	Volume: 352.375
Hydrophobic surface: 492.158	Hydrophilic surface: 156.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01013945
CHEMDIV-ZINC06751074