MMsINC Database Search


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MMsINC code: MMs01589518

Type: Neutral
Formula: C₁₇H₁₈BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)N(Cc2ccc(OCC=C)cc2)C)ccc1

InChI:

InChI=1/C17H18BrNO3S/c1-3-11-22-16-9-7-14(8-10-16)13-19(2)23(20,21)17-6-4-5-15(18)12-17/h3-10,12H,1,11,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6374 kcal/mol

Physical Properties
Molecular Weight: 396.305 g/mol	logS: -4.70334	SlogP: 4.101	Reactive groups: 0

Topological Properties
Globularity: 0.0411542	Sterimol/B1: 1.969	Sterimol/B2: 3.46302	Sterimol/B3: 4.07938
Sterimol/B4: 6.09859	Sterimol/L: 20.0954

Surface and Volume Properties
Accessible surface: 613.654	Positive charged surface: 303.509	Negative charged surface: 310.145	Volume: 332.375
Hydrophobic surface: 493.55	Hydrophilic surface: 120.104

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.