MMsINC Database Search


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MMsINC code: MMs01505546

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1cc(F)ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H15FN2O2S/c1-11-16(12-6-8-15(23-2)9-7-12)20-18(24-11)21-17(22)13-4-3-5-14(19)10-13/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)=84.9147 kcal/mol

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

Topological Properties
Globularity: 0.013007	Sterimol/B1: 2.34528	Sterimol/B2: 2.5333	Sterimol/B3: 3.36057
Sterimol/B4: 7.63544	Sterimol/L: 19.4797

Surface and Volume Properties
Accessible surface: 578.46	Positive charged surface: 326.23	Negative charged surface: 252.23	Volume: 309.375
Hydrophobic surface: 507.434	Hydrophilic surface: 71.026

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.