MMsINC Database Search


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MMsINC code: MMs03843704

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂S

SMILES:

Brc1cc(CC)c(S(=O)(=O)Nc2cc3c(nccc3)cc2)cc1

InChI:

InChI=1/C17H15BrN2O2S/c1-2-12-10-14(18)5-8-17(12)23(21,22)20-15-6-7-16-13(11-15)4-3-9-19-16/h3-11,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9626 kcal/mol

Physical Properties
Molecular Weight: 391.289 g/mol	logS: -5.40134	SlogP: 4.36047	Reactive groups: 0

Topological Properties
Globularity: 0.262058	Sterimol/B1: 2.54303	Sterimol/B2: 4.45663	Sterimol/B3: 5.3268
Sterimol/B4: 7.52144	Sterimol/L: 13.8552

Surface and Volume Properties
Accessible surface: 555.841	Positive charged surface: 270.047	Negative charged surface: 280.307	Volume: 312.75
Hydrophobic surface: 449.399	Hydrophilic surface: 106.442

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.