MMsINC Database Search


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MMsINC code: MMs03422714

Type: Neutral
Formula: C₁₈H₁₇BrFNOS

SMILES:

Brc1cc(C(=S)N2CCCC2)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H17BrFNOS/c19-14-5-8-17(22-12-13-3-6-15(20)7-4-13)16(11-14)18(23)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8825 kcal/mol

Physical Properties
Molecular Weight: 394.308 g/mol	logS: -6.65295	SlogP: 5.2049	Reactive groups: 0

Topological Properties
Globularity: 0.153016	Sterimol/B1: 2.48181	Sterimol/B2: 5.39572	Sterimol/B3: 6.46073
Sterimol/B4: 7.01695	Sterimol/L: 13.9881

Surface and Volume Properties
Accessible surface: 601.122	Positive charged surface: 296.775	Negative charged surface: 304.347	Volume: 330.375
Hydrophobic surface: 540.974	Hydrophilic surface: 60.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.