MMsINC Database Search


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MMsINC code: MMs00580856

Type: Neutral
Formula: C₁₈H₁₁BrO₄S

SMILES:

Brc1ccc(S(Oc2cc3c4c(oc3cc2)cccc4)(=O)=O)cc1

InChI:

InChI=1/C18H11BrO4S/c19-12-5-8-14(9-6-12)24(20,21)23-13-7-10-18-16(11-13)15-3-1-2-4-17(15)22-18/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3075 kcal/mol

Physical Properties
Molecular Weight: 403.252 g/mol	logS: -7.86461	SlogP: 5.1162	Reactive groups: 0

Topological Properties
Globularity: 0.0475135	Sterimol/B1: 2.62557	Sterimol/B2: 4.00156	Sterimol/B3: 4.29187
Sterimol/B4: 5.73482	Sterimol/L: 16.8143

Surface and Volume Properties
Accessible surface: 562.026	Positive charged surface: 217.091	Negative charged surface: 334.477	Volume: 309.625
Hydrophobic surface: 478.369	Hydrophilic surface: 83.657

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.