MMsINC Database Search


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MMsINC code: MMs01747615

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂S

SMILES:

S=C(N1CCN(CC1)c1ccc(F)cc1)c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H19FN2O2S/c1-23-17-12-13(2-7-16(17)22)18(24)21-10-8-20(9-11-21)15-5-3-14(19)4-6-15/h2-7,12,22H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.313 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -4.75092	SlogP: 3.0376	Reactive groups: 0

Topological Properties
Globularity: 0.119086	Sterimol/B1: 2.18328	Sterimol/B2: 4.81125	Sterimol/B3: 5.0155
Sterimol/B4: 6.50778	Sterimol/L: 16.2683

Surface and Volume Properties
Accessible surface: 577.779	Positive charged surface: 363.924	Negative charged surface: 213.855	Volume: 316.5
Hydrophobic surface: 449.931	Hydrophilic surface: 127.848

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.