MMsINC Database Search


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MMsINC code: MMs02010328

Type: Neutral
Formula: C₁₉H₁₈F₂N₂OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1F)c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C19H18F2N2OS/c1-2-9-23-11-18(14-5-3-4-6-17(14)23)25-12-19(24)22-16-8-7-13(20)10-15(16)21/h3-8,10-11H,2,9,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4869 kcal/mol

Physical Properties
Molecular Weight: 360.428 g/mol	logS: -5.70556	SlogP: 5.3267	Reactive groups: 0

Topological Properties
Globularity: 0.016872	Sterimol/B1: 2.19177	Sterimol/B2: 2.41928	Sterimol/B3: 3.07553
Sterimol/B4: 9.5445	Sterimol/L: 18.1188

Surface and Volume Properties
Accessible surface: 618.645	Positive charged surface: 339.526	Negative charged surface: 274.022	Volume: 327.25
Hydrophobic surface: 512.998	Hydrophilic surface: 105.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.