MMsINC Database Search


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MMsINC code: MMs01844682

Type: Neutral
Formula: C₁₉H₁₆BrN₄O₂S₂+

SMILES:

Brc1sc(S(=O)(=O)Nc2nc3c(nc2-[n+]2ccc(cc2)CC)cccc3)cc1

InChI:

InChI=1/C19H16BrN4O2S2/c1-2-13-9-11-24(12-10-13)19-18(21-14-5-3-4-6-15(14)22-19)23-28(25,26)17-8-7-16(20)27-17/h3-12H,2H2,1H3,(H,21,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.575 kcal/mol

Physical Properties
Molecular Weight: 476.399 g/mol	logS: -5.75958	SlogP: 4.09367	Reactive groups: 0

Topological Properties
Globularity: 0.0882376	Sterimol/B1: 4.0869	Sterimol/B2: 5.06333	Sterimol/B3: 6.2909
Sterimol/B4: 6.31301	Sterimol/L: 15.9909

Surface and Volume Properties
Accessible surface: 662.21	Positive charged surface: 319.913	Negative charged surface: 342.297	Volume: 375.375
Hydrophobic surface: 511.807	Hydrophilic surface: 150.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.