MMsINC Database Search


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MMsINC code: MMs00216979

Type: Neutral
Formula: C₁₇H₁₄BrNO₅S

SMILES:

Brc1ccc(S(=O)(=O)Nc2cc3c(oc(C)c3C(OC)=O)cc2)cc1

InChI:

InChI=1/C17H14BrNO5S/c1-10-16(17(20)23-2)14-9-12(5-8-15(14)24-10)19-25(21,22)13-6-3-11(18)4-7-13/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7889 kcal/mol

Physical Properties
Molecular Weight: 424.271 g/mol	logS: -6.27756	SlogP: 4.09112	Reactive groups: 0

Topological Properties
Globularity: 0.221561	Sterimol/B1: 3.83827	Sterimol/B2: 4.65253	Sterimol/B3: 6.12645
Sterimol/B4: 6.3684	Sterimol/L: 13.0626

Surface and Volume Properties
Accessible surface: 617.171	Positive charged surface: 291.529	Negative charged surface: 321.179	Volume: 330.5
Hydrophobic surface: 489.406	Hydrophilic surface: 127.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.