MMsINC Database Search


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MMsINC code: MMs00631311

Type: Neutral
Formula: C₁₇H₁₇FN₂OS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.431 kcal/mol

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

Topological Properties
Globularity: 0.0696128	Sterimol/B1: 2.40836	Sterimol/B2: 4.77769	Sterimol/B3: 4.92727
Sterimol/B4: 5.12234	Sterimol/L: 16.2331

Surface and Volume Properties
Accessible surface: 538.866	Positive charged surface: 302.303	Negative charged surface: 236.563	Volume: 293.75
Hydrophobic surface: 415.494	Hydrophilic surface: 123.372

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.