MMsINC Database Search


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MMsINC code: MMs00729941

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(F)ccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C21H15FN2O2S/c1-26-18-10-9-14(21-24-16-7-2-3-8-19(16)27-21)12-17(18)23-20(25)13-5-4-6-15(22)11-13/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.372 kcal/mol

Physical Properties
Molecular Weight: 378.427 g/mol	logS: -7.071	SlogP: 5.3633	Reactive groups: 0

Topological Properties
Globularity: 0.0116402	Sterimol/B1: 1.969	Sterimol/B2: 2.51313	Sterimol/B3: 2.85959
Sterimol/B4: 10.3244	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 629.989	Positive charged surface: 348.647	Negative charged surface: 281.342	Volume: 340.625
Hydrophobic surface: 567.64	Hydrophilic surface: 62.349

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.