MMsINC Database Search


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MMsINC code: MMs01827660

Type: Neutral
Formula: C₂₁H₂₀N₅O₂S+

SMILES:

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

InChI:

InChI=1/C21H20N5O2S/c1-3-12-25-13-14-26(15-25)21-20(22-18-6-4-5-7-19(18)23-21)24-29(27,28)17-10-8-16(2)9-11-17/h3-11,13-15H,1,12H2,2H3,(H,22,24)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.573 kcal/mol

Physical Properties
Molecular Weight: 406.49 g/mol	logS: -4.1303	SlogP: 3.26962	Reactive groups: 0

Topological Properties
Globularity: 0.115273	Sterimol/B1: 2.19441	Sterimol/B2: 3.39186	Sterimol/B3: 7.10442
Sterimol/B4: 9.19584	Sterimol/L: 17.2123

Surface and Volume Properties
Accessible surface: 660.932	Positive charged surface: 400.449	Negative charged surface: 260.484	Volume: 374.375
Hydrophobic surface: 456.945	Hydrophilic surface: 203.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.