MMsINC Database Search


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MMsINC code: MMs00581142

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₂S

SMILES:

Brc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C

InChI:

InChI=1/C14H15BrN2O2S/c1-10-8-14(11(2)7-13(10)15)20(18,19)17-9-12-3-5-16-6-4-12/h3-8,17H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5763 kcal/mol

Physical Properties
Molecular Weight: 355.256 g/mol	logS: -3.14395	SlogP: 3.20584	Reactive groups: 0

Topological Properties
Globularity: 0.139618	Sterimol/B1: 2.21878	Sterimol/B2: 3.42307	Sterimol/B3: 5.59184
Sterimol/B4: 6.65535	Sterimol/L: 14.8566

Surface and Volume Properties
Accessible surface: 534.838	Positive charged surface: 279.263	Negative charged surface: 255.575	Volume: 283.375
Hydrophobic surface: 441.729	Hydrophilic surface: 93.109

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.