MMsINC Database Search


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MMsINC code: MMs00640408

Type: Neutral
Formula: C₁₉H₁₇BrFNO₃S

SMILES:

Brc1cc(C(=S)N2CCOCC2)c(OC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C19H17BrFNO3S/c20-14-3-6-17(16(12-14)19(26)22-7-9-24-10-8-22)25-18(23)11-13-1-4-15(21)5-2-13/h1-6,12H,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.268 kcal/mol

Physical Properties
Molecular Weight: 438.317 g/mol	logS: -6.7493	SlogP: 3.74397	Reactive groups: 0

Topological Properties
Globularity: 0.0941187	Sterimol/B1: 3.18733	Sterimol/B2: 5.04127	Sterimol/B3: 5.84302
Sterimol/B4: 6.08392	Sterimol/L: 15.3835

Surface and Volume Properties
Accessible surface: 625.779	Positive charged surface: 335.742	Negative charged surface: 290.037	Volume: 354.5
Hydrophobic surface: 557.068	Hydrophilic surface: 68.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.