MMsINC Database Search


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MMsINC code: MMs02200986

Type: Neutral
Formula: C₂₁H₁₉N₄O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1cc(ccc1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H19N4O2S/c1-15-9-11-17(12-10-15)28(26,27)24-20-21(25-13-5-6-16(2)14-25)23-19-8-4-3-7-18(19)22-20/h3-14H,1-2H3,(H,22,24)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.796 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -4.03817	SlogP: 3.32414	Reactive groups: 0

Topological Properties
Globularity: 0.122489	Sterimol/B1: 2.21267	Sterimol/B2: 3.61066	Sterimol/B3: 6.79206
Sterimol/B4: 8.94564	Sterimol/L: 16.0784

Surface and Volume Properties
Accessible surface: 631.717	Positive charged surface: 356.127	Negative charged surface: 275.59	Volume: 358.875
Hydrophobic surface: 506.521	Hydrophilic surface: 125.196

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.