MMsINC Database Search


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MMsINC code: MMs00199762

Type: Neutral
Formula: C₁₈H₁₆BrNO₃S

SMILES:

Brc1cc(C(=S)N2CCOCC2)c(OC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H16BrNO3S/c19-14-6-7-16(23-18(21)13-4-2-1-3-5-13)15(12-14)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.365 kcal/mol

Physical Properties
Molecular Weight: 406.3 g/mol	logS: -6.39285	SlogP: 3.676	Reactive groups: 0

Topological Properties
Globularity: 0.133857	Sterimol/B1: 3.38488	Sterimol/B2: 4.36497	Sterimol/B3: 5.17136
Sterimol/B4: 7.78741	Sterimol/L: 13.9121

Surface and Volume Properties
Accessible surface: 594.717	Positive charged surface: 309.419	Negative charged surface: 285.298	Volume: 334.75
Hydrophobic surface: 518.743	Hydrophilic surface: 75.974

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.