MMsINC Database Search


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MMsINC code: MMs00875937

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(F)cc1)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C18H17FN2O3S/c1-2-24-16-9-10-17(15-4-3-11-20-18(15)16)25(22,23)21-12-13-5-7-14(19)8-6-13/h3-11,21H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1922 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -4.25187	SlogP: 3.5175	Reactive groups: 0

Topological Properties
Globularity: 0.122577	Sterimol/B1: 2.64539	Sterimol/B2: 2.90123	Sterimol/B3: 6.66778
Sterimol/B4: 6.67008	Sterimol/L: 17.2696

Surface and Volume Properties
Accessible surface: 593.838	Positive charged surface: 340.679	Negative charged surface: 250.177	Volume: 318.25
Hydrophobic surface: 468.411	Hydrophilic surface: 125.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.