MMsINC Database Search


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MMsINC code: MMs01747459

Type: Neutral
Formula: C₁₇H₁₇FN₂OS

SMILES:

S=C(N1CCN(CC1)c1ccccc1F)c1ccccc1O

InChI:

InChI=1/C17H17FN2OS/c18-14-6-2-3-7-15(14)19-9-11-20(12-10-19)17(22)13-5-1-4-8-16(13)21/h1-8,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.507 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -4.70054	SlogP: 3.029	Reactive groups: 0

Topological Properties
Globularity: 0.0987642	Sterimol/B1: 2.49902	Sterimol/B2: 4.01657	Sterimol/B3: 4.07664
Sterimol/B4: 6.60347	Sterimol/L: 15.2425

Surface and Volume Properties
Accessible surface: 542.284	Positive charged surface: 313.785	Negative charged surface: 228.5	Volume: 295.625
Hydrophobic surface: 435.895	Hydrophilic surface: 106.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.