MMsINC Database Search


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MMsINC code: MMs00877980

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂S

SMILES:

Brc1cc(C)c(NS(=O)(=O)c2c3ncccc3ccc2)cc1

InChI:

InChI=1/C16H13BrN2O2S/c1-11-10-13(17)7-8-14(11)19-22(20,21)15-6-2-4-12-5-3-9-18-16(12)15/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9836 kcal/mol

Physical Properties
Molecular Weight: 377.262 g/mol	logS: -4.88612	SlogP: 4.10652	Reactive groups: 0

Topological Properties
Globularity: 0.289903	Sterimol/B1: 2.21931	Sterimol/B2: 4.8988	Sterimol/B3: 5.23921
Sterimol/B4: 7.80282	Sterimol/L: 12.7708

Surface and Volume Properties
Accessible surface: 524.145	Positive charged surface: 232.321	Negative charged surface: 286.67	Volume: 299.5
Hydrophobic surface: 448.772	Hydrophilic surface: 75.373

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.