MMsINC Database Search


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MMsINC code: MMs02048787

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂S

SMILES:

S=C1NC2CC(Oc3c2cc(F)cc3)(N1c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H19FN2O2S/c1-3-23-14-7-5-13(6-8-14)22-18(25)21-16-11-19(22,2)24-17-9-4-12(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,25)/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2112 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -6.14925	SlogP: 4.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0905592	Sterimol/B1: 4.19224	Sterimol/B2: 4.47873	Sterimol/B3: 5.16386
Sterimol/B4: 5.28798	Sterimol/L: 17.1793

Surface and Volume Properties
Accessible surface: 575.931	Positive charged surface: 339.847	Negative charged surface: 236.084	Volume: 326.875
Hydrophobic surface: 445.662	Hydrophilic surface: 130.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.