MMsINC Database Search


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MMsINC code: MMs00693870

Type: Neutral
Formula: C₂₀H₁₃FN₄O₂S

SMILES:

S=C(Nc1ccc(cc1)-c1oc2cccnc2n1)NC(=O)c1ccccc1F

InChI:

InChI=1/C20H13FN4O2S/c21-15-5-2-1-4-14(15)18(26)25-20(28)23-13-9-7-12(8-10-13)19-24-17-16(27-19)6-3-11-22-17/h1-11H,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.338 kcal/mol

Physical Properties
Molecular Weight: 392.414 g/mol	logS: -8.88049	SlogP: 4.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0088052	Sterimol/B1: 2.20395	Sterimol/B2: 3.43749	Sterimol/B3: 3.6327
Sterimol/B4: 5.02919	Sterimol/L: 22.1994

Surface and Volume Properties
Accessible surface: 632.643	Positive charged surface: 342.824	Negative charged surface: 289.819	Volume: 339.125
Hydrophobic surface: 466.363	Hydrophilic surface: 166.28

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.