MMsINC Database Search


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MMsINC code: MMs03563415

Type: Neutral
Formula: C₂₃H₁₉N₆O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)-c1ncccc1)cccc2)c1ccc(cc1)
C

InChI:

InChI=1/C23H19N6O2S/c1-17-9-11-18(12-10-17)32(30,31)27-22-23(26-20-7-3-2-6-19(20)25-22)29-15-14-28(16-29)21-8-4-5-13-24-21/h2-16H,1H3,(H,25,27)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.736 kcal/mol

Physical Properties
Molecular Weight: 443.511 g/mol	logS: -4.51105	SlogP: 3.20142	Reactive groups: 0

Topological Properties
Globularity: 0.0534323	Sterimol/B1: 2.32308	Sterimol/B2: 3.38022	Sterimol/B3: 6.39038
Sterimol/B4: 9.24568	Sterimol/L: 19.3431

Surface and Volume Properties
Accessible surface: 689.712	Positive charged surface: 417.475	Negative charged surface: 272.238	Volume: 399.25
Hydrophobic surface: 521.885	Hydrophilic surface: 167.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.