MMsINC Database Search


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MMsINC code: MMs03422715

Type: Neutral
Formula: C₁₉H₁₉BrFNOS

SMILES:

Brc1cc(C(=S)N2CCCCC2)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C19H19BrFNOS/c20-15-6-9-18(23-13-14-4-7-16(21)8-5-14)17(12-15)19(24)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5212 kcal/mol

Physical Properties
Molecular Weight: 408.335 g/mol	logS: -6.85472	SlogP: 5.595	Reactive groups: 0

Topological Properties
Globularity: 0.133006	Sterimol/B1: 2.53591	Sterimol/B2: 4.01001	Sterimol/B3: 6.49877
Sterimol/B4: 8.03605	Sterimol/L: 14.0021

Surface and Volume Properties
Accessible surface: 616.929	Positive charged surface: 309.145	Negative charged surface: 307.784	Volume: 346.375
Hydrophobic surface: 558.115	Hydrophilic surface: 58.814

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.