MMsINC Database Search


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MMsINC code: MMs01505535

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1ccccc1F)-c1ccc(OC)cc1

InChI:

InChI=1/C18H15FN2O2S/c1-11-16(12-7-9-13(23-2)10-8-12)20-18(24-11)21-17(22)14-5-3-4-6-15(14)19/h3-10H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8646 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.88017	SlogP: 4.51852	Reactive groups: 0

Topological Properties
Globularity: 0.013011	Sterimol/B1: 2.34331	Sterimol/B2: 2.53016	Sterimol/B3: 3.36308
Sterimol/B4: 7.38762	Sterimol/L: 19.476

Surface and Volume Properties
Accessible surface: 577.663	Positive charged surface: 333.299	Negative charged surface: 244.364	Volume: 309
Hydrophobic surface: 508.521	Hydrophilic surface: 69.142

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.