MMsINC Database Search


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MMsINC code: MMs01380139

Type: Neutral
Formula: C₂₂H₁₇FN₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C22H17FN2OS/c1-14(15-8-10-16(23)11-9-15)24-22(26)18-13-20(21-7-4-12-27-21)25-19-6-3-2-5-17(18)19/h2-14H,1H3,(H,24,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1912 kcal/mol

Physical Properties
Molecular Weight: 376.455 g/mol	logS: -6.52737	SlogP: 5.6889	Reactive groups: 0

Topological Properties
Globularity: 0.0450547	Sterimol/B1: 2.19754	Sterimol/B2: 4.50146	Sterimol/B3: 4.99306
Sterimol/B4: 9.4094	Sterimol/L: 15.2436

Surface and Volume Properties
Accessible surface: 633.016	Positive charged surface: 302.074	Negative charged surface: 325.191	Volume: 351.5
Hydrophobic surface: 566.404	Hydrophilic surface: 66.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.