MMsINC Database Search


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MMsINC code: MMs01627841

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccc(C)c1C)c1ccccc1F

InChI:

InChI=1/C19H21FN2O3S/c1-14-6-5-7-16(15(14)2)19(23)21-10-12-22(13-11-21)26(24,25)18-9-4-3-8-17(18)20/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9101 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.52458	SlogP: 2.58924	Reactive groups: 0

Topological Properties
Globularity: 0.153742	Sterimol/B1: 2.32985	Sterimol/B2: 3.95088	Sterimol/B3: 4.46448
Sterimol/B4: 7.06929	Sterimol/L: 15.6693

Surface and Volume Properties
Accessible surface: 590.234	Positive charged surface: 340.993	Negative charged surface: 249.241	Volume: 338.625
Hydrophobic surface: 511.73	Hydrophilic surface: 78.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.