MMsINC Database Search


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MMsINC code: MMs00677959

Type: Neutral
Formula: C₂₁H₁₆FN₃O₃S

SMILES:

S1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N(CC(=O)Nc2ccccc2F)C1=O

InChI:

InChI=1/C21H16FN3O3S/c1-24-11-13(14-6-2-5-9-17(14)24)10-18-20(27)25(21(28)29-18)12-19(26)23-16-8-4-3-7-15(16)22/h2-11H,12H2,1H3,(H,23,26)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3724 kcal/mol

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -5.45999	SlogP: 4.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0782268	Sterimol/B1: 2.4845	Sterimol/B2: 3.76764	Sterimol/B3: 5.34085
Sterimol/B4: 7.65187	Sterimol/L: 19.3903

Surface and Volume Properties
Accessible surface: 652.283	Positive charged surface: 338.298	Negative charged surface: 308.145	Volume: 357.625
Hydrophobic surface: 494.074	Hydrophilic surface: 158.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.