MMsINC Database Search


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MMsINC code: MMs01831834

Type: Neutral
Formula: C₁₈H₁₄BrNO₅S

SMILES:

Brc1ccc(cc1)C(=O)\C=C\1/Nc2cc(S(=O)(=O)CC)ccc2OC/1=O

InChI:

InChI=1/C18H14BrNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,20H,2H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.961 kcal/mol

Physical Properties
Molecular Weight: 436.282 g/mol	logS: -6.31699	SlogP: 3.3404	Reactive groups: 1

Topological Properties
Globularity: 0.029283	Sterimol/B1: 2.50379	Sterimol/B2: 2.57265	Sterimol/B3: 4.30863
Sterimol/B4: 7.00236	Sterimol/L: 19.8133

Surface and Volume Properties
Accessible surface: 618.881	Positive charged surface: 275.694	Negative charged surface: 343.187	Volume: 337.625
Hydrophobic surface: 447.855	Hydrophilic surface: 171.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.