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MMsINC code: MMs01013954

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nc2cccnc2n1Cc1cc(F)ccc1

InChI:

InChI=1/C21H16FN3O2S/c22-17-4-1-3-15(11-17)12-25-19-18(5-2-10-23-19)24-21(25)28-13-14-6-8-16(9-7-14)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)=68.2855 kcal/mol

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

Topological Properties
Globularity: 0.0619117	Sterimol/B1: 2.66957	Sterimol/B2: 3.09705	Sterimol/B3: 4.24448
Sterimol/B4: 9.42614	Sterimol/L: 17.8424

Surface and Volume Properties
Accessible surface: 646.253	Positive charged surface: 375.258	Negative charged surface: 270.995	Volume: 355.125
Hydrophobic surface: 491.664	Hydrophilic surface: 154.589

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

MMs01013955
CHEMDIV-ZINC06751081