MMsINC Database Search


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MMsINC code: MMs01707435

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S₂

SMILES:

s1cccc1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1

InChI:

InChI=1/C17H19FN2O3S2/c18-15-5-1-2-6-16(15)25(22,23)20-9-7-13(8-10-20)17(21)19-12-14-4-3-11-24-14/h1-6,11,13H,7-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5498 kcal/mol

Physical Properties
Molecular Weight: 382.48 g/mol	logS: -3.64942	SlogP: 2.8707	Reactive groups: 0

Topological Properties
Globularity: 0.0596152	Sterimol/B1: 2.62504	Sterimol/B2: 3.25049	Sterimol/B3: 5.39758
Sterimol/B4: 5.69427	Sterimol/L: 18.0515

Surface and Volume Properties
Accessible surface: 606.681	Positive charged surface: 325.746	Negative charged surface: 280.935	Volume: 331.125
Hydrophobic surface: 510.204	Hydrophilic surface: 96.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.