MMsINC Database Search


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MMsINC code: MMs01627835

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(cc(c1)C)C)c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1626 kcal/mol

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

Topological Properties
Globularity: 0.132486	Sterimol/B1: 2.2263	Sterimol/B2: 3.86837	Sterimol/B3: 5.54538
Sterimol/B4: 6.95164	Sterimol/L: 16.6368

Surface and Volume Properties
Accessible surface: 609.894	Positive charged surface: 356.239	Negative charged surface: 253.655	Volume: 337.125
Hydrophobic surface: 523.514	Hydrophilic surface: 86.38

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.