MMsINC Database Search


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MMsINC code: MMs02049826

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)Cc1ccc(OCC)cc1)-c1cc(F)ccc1

InChI:

InChI=1/C22H23FN2O2S/c1-3-27-19-9-7-16(8-10-19)13-21(26)24-12-11-20-15(2)25-22(28-20)17-5-4-6-18(23)14-17/h4-10,14H,3,11-13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5253 kcal/mol

Physical Properties
Molecular Weight: 398.502 g/mol	logS: -6.11602	SlogP: 4.55766	Reactive groups: 0

Topological Properties
Globularity: 0.0579399	Sterimol/B1: 2.49603	Sterimol/B2: 3.53625	Sterimol/B3: 5.35261
Sterimol/B4: 6.95072	Sterimol/L: 22.5624

Surface and Volume Properties
Accessible surface: 718.482	Positive charged surface: 440.472	Negative charged surface: 278.01	Volume: 380.625
Hydrophobic surface: 630.183	Hydrophilic surface: 88.299

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.