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MMsINC code: MMs03773291

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂S

SMILES:

S(CC(=O)Nc1cc(F)ccc1C)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C18H18FN3O2S/c1-3-24-13-6-7-14-16(9-13)22-18(21-14)25-10-17(23)20-15-8-12(19)5-4-11(15)2/h4-9H,3,10H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7652 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.25719	SlogP: 4.13992	Reactive groups: 0

Topological Properties
Globularity: 0.00820288	Sterimol/B1: 2.59799	Sterimol/B2: 2.72659	Sterimol/B3: 4.1677
Sterimol/B4: 4.60991	Sterimol/L: 21.7203

Surface and Volume Properties
Accessible surface: 634.909	Positive charged surface: 377.018	Negative charged surface: 257.891	Volume: 326.625
Hydrophobic surface: 481.849	Hydrophilic surface: 153.06

Pharmacophoric Properties
Hydrogen bond donors: 3	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.