MMsINC Database Search


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MMsINC code: MMs01353953

Type: Neutral
Formula: C₁₆H₁₂BrNO₃S

SMILES:

Brc1ccc(S(=O)(=O)Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H12BrNO3S/c17-11-5-7-12(8-6-11)22(20,21)18-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1571 kcal/mol

Physical Properties
Molecular Weight: 378.246 g/mol	logS: -5.65304	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.313328	Sterimol/B1: 2.54314	Sterimol/B2: 5.20757	Sterimol/B3: 5.26095
Sterimol/B4: 7.09758	Sterimol/L: 12.421

Surface and Volume Properties
Accessible surface: 521.272	Positive charged surface: 216.189	Negative charged surface: 297.237	Volume: 293.125
Hydrophobic surface: 401.515	Hydrophilic surface: 119.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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.