MMsINC Database Search


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MMsINC code: MMs01348513

Type: Neutral
Formula: C₁₉H₁₆BrNO₄S

SMILES:

Brc1cc2c(cc(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1

InChI:

InChI=1/C19H16BrNO4S/c1-21(2)26(23,24)18-9-5-13(6-10-18)19(22)25-17-8-4-14-11-16(20)7-3-15(14)12-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2095 kcal/mol

Physical Properties
Molecular Weight: 434.31 g/mol	logS: -6.38077	SlogP: 4.0718	Reactive groups: 0

Topological Properties
Globularity: 0.0455579	Sterimol/B1: 2.66245	Sterimol/B2: 2.88968	Sterimol/B3: 4.41952
Sterimol/B4: 5.83737	Sterimol/L: 20.2646

Surface and Volume Properties
Accessible surface: 641.387	Positive charged surface: 313.88	Negative charged surface: 318.045	Volume: 350.75
Hydrophobic surface: 553.474	Hydrophilic surface: 87.913

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.