MMsINC Database Search


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MMsINC code: MMs00678885

Type: Neutral
Formula: C₂₁H₁₅FN₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)c1ccccc1F

InChI:

InChI=1/C21H15FN4O2S/c1-12-13(20-25-18-17(28-20)10-5-11-23-18)7-4-9-16(12)24-21(29)26-19(27)14-6-2-3-8-15(14)22/h2-11H,1H3,(H2,24,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.327 kcal/mol

Physical Properties
Molecular Weight: 406.441 g/mol	logS: -9.04096	SlogP: 4.46412	Reactive groups: 0

Topological Properties
Globularity: 0.0271589	Sterimol/B1: 2.5436	Sterimol/B2: 3.55371	Sterimol/B3: 3.74799
Sterimol/B4: 6.83801	Sterimol/L: 20.4137

Surface and Volume Properties
Accessible surface: 646.896	Positive charged surface: 350.892	Negative charged surface: 296.004	Volume: 356.625
Hydrophobic surface: 494.149	Hydrophilic surface: 152.747

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.