MMsINC Database Search


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MMsINC code: MMs01511720

Type: Neutral
Formula: C₁₂H₁₄BrN₃O₂S

SMILES:

Brc1cc(C)c(NS(=O)(=O)c2c(n[nH]c2C)C)cc1

InChI:

InChI=1/C12H14BrN3O2S/c1-7-6-10(13)4-5-11(7)16-19(17,18)12-8(2)14-15-9(12)3/h4-6,16H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8241 kcal/mol

Physical Properties
Molecular Weight: 344.233 g/mol	logS: -3.3604	SlogP: 2.89826	Reactive groups: 0

Topological Properties
Globularity: 0.236338	Sterimol/B1: 2.15367	Sterimol/B2: 3.41756	Sterimol/B3: 4.45485
Sterimol/B4: 7.94561	Sterimol/L: 13.0847

Surface and Volume Properties
Accessible surface: 473.307	Positive charged surface: 216.177	Negative charged surface: 257.129	Volume: 265.375
Hydrophobic surface: 343.478	Hydrophilic surface: 129.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.