MMsINC Database Search


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MMsINC code: MMs02946365

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₄S

SMILES:

Brc1ccc(S(=O)(=O)NC(C(=O)NCCc2ccc(OC)cc2)C)cc1

InChI:

InChI=1/C18H21BrN2O4S/c1-13(21-26(23,24)17-9-5-15(19)6-10-17)18(22)20-12-11-14-3-7-16(25-2)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3807 kcal/mol

Physical Properties
Molecular Weight: 441.346 g/mol	logS: -4.69278	SlogP: 2.48337	Reactive groups: 0

Topological Properties
Globularity: 0.0418665	Sterimol/B1: 3.06041	Sterimol/B2: 4.01977	Sterimol/B3: 4.24371
Sterimol/B4: 5.76857	Sterimol/L: 21.8715

Surface and Volume Properties
Accessible surface: 671.662	Positive charged surface: 354.524	Negative charged surface: 317.138	Volume: 365.5
Hydrophobic surface: 526.147	Hydrophilic surface: 145.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.