MMsINC Database Search


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MMsINC code: MMs03551400

Type: Neutral
Formula: C₂₄H₁₉N₄OS+

SMILES:

s1c(nc(C)c1C(=O)Nc1cc(ccc1)-c1[nH]c2[n+](c1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H18N4OS/c1-16-22(30-24(25-16)17-8-3-2-4-9-17)23(29)26-19-11-7-10-18(14-19)20-15-28-13-6-5-12-21(28)27-20/h2-15H,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.029 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -7.96967	SlogP: 5.10462	Reactive groups: 0

Topological Properties
Globularity: 0.0223117	Sterimol/B1: 2.17371	Sterimol/B2: 3.20532	Sterimol/B3: 4.95345
Sterimol/B4: 8.56907	Sterimol/L: 21.8615

Surface and Volume Properties
Accessible surface: 689.127	Positive charged surface: 416.715	Negative charged surface: 272.412	Volume: 388.5
Hydrophobic surface: 575.45	Hydrophilic surface: 113.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.