MMsINC Database Search


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MMsINC code: MMs01845127

Type: Neutral
Formula: C₁₉H₁₆BrN₄O₂S₂+

SMILES:

Brc1sc(S(=O)(=O)Nc2nc3c(nc2-[n+]2cc(cc(c2)C)C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.671 kcal/mol

Physical Properties
Molecular Weight: 476.399 g/mol	logS: -5.09138	SlogP: 4.14814	Reactive groups: 0

Topological Properties
Globularity: 0.109905	Sterimol/B1: 3.60079	Sterimol/B2: 3.65809	Sterimol/B3: 5.51627
Sterimol/B4: 9.22948	Sterimol/L: 15.0425

Surface and Volume Properties
Accessible surface: 647.507	Positive charged surface: 305.671	Negative charged surface: 341.835	Volume: 376.875
Hydrophobic surface: 525.5	Hydrophilic surface: 122.007

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.