MMsINC Database Search


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MMsINC code: MMs02769964

Type: Neutral
Formula: C₁₆H₁₄BrNO₂S

SMILES:

Brc1ccc(cc1)C1OCC(=S)N1c1ccc(OC)cc1

InChI:

InChI=1/C16H14BrNO2S/c1-19-14-8-6-13(7-9-14)18-15(21)10-20-16(18)11-2-4-12(17)5-3-11/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.83 kcal/mol

Physical Properties
Molecular Weight: 364.263 g/mol	logS: -6.03376	SlogP: 4.416	Reactive groups: 0

Topological Properties
Globularity: 0.213609	Sterimol/B1: 3.03318	Sterimol/B2: 4.56391	Sterimol/B3: 6.71578
Sterimol/B4: 6.77283	Sterimol/L: 12.5208

Surface and Volume Properties
Accessible surface: 542.85	Positive charged surface: 282.156	Negative charged surface: 260.694	Volume: 296.5
Hydrophobic surface: 455.621	Hydrophilic surface: 87.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.