MMsINC Database Search


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MMsINC code: MMs00630995

Type: Neutral
Formula: C₁₇H₁₇FN₂OS

SMILES:

S=C(N1CCN(CC1)c1ccccc1F)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.232 kcal/mol

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

Topological Properties
Globularity: 0.117539	Sterimol/B1: 2.47364	Sterimol/B2: 3.04587	Sterimol/B3: 5.26956
Sterimol/B4: 6.79843	Sterimol/L: 15.6931

Surface and Volume Properties
Accessible surface: 535.948	Positive charged surface: 309.939	Negative charged surface: 226.009	Volume: 294.625
Hydrophobic surface: 415.747	Hydrophilic surface: 120.201

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.