MMsINC Database Search


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MMsINC code: MMs03754005

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S₂

SMILES:

S1CCN(C(=O)c2sccc2)C12CCN(CC2)C(=O)Nc1ccccc1F

InChI:

InChI=1/C19H20FN3O2S2/c20-14-4-1-2-5-15(14)21-18(25)22-9-7-19(8-10-22)23(11-13-27-19)17(24)16-6-3-12-26-16/h1-6,12H,7-11,13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.104 kcal/mol

Physical Properties
Molecular Weight: 405.518 g/mol	logS: -5.00739	SlogP: 4.1004	Reactive groups: 0

Topological Properties
Globularity: 0.0906963	Sterimol/B1: 2.96284	Sterimol/B2: 4.82051	Sterimol/B3: 5.54385
Sterimol/B4: 6.24897	Sterimol/L: 17.1417

Surface and Volume Properties
Accessible surface: 607.512	Positive charged surface: 343.503	Negative charged surface: 264.01	Volume: 350.625
Hydrophobic surface: 535.254	Hydrophilic surface: 72.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.