MMsINC Database Search


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MMsINC code: MMs01813886

Type: Neutral
Formula: C₂₀H₂₀N₅O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)C(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C20H20N5O2S/c1-15(2)24-12-13-25(14-24)20-19(21-17-10-6-7-11-18(17)22-20)23-28(26,27)16-8-4-3-5-9-16/h3-15H,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)=98.604 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -3.81457	SlogP: 3.1852	Reactive groups: 0

Topological Properties
Globularity: 0.0943814	Sterimol/B1: 3.60891	Sterimol/B2: 4.85392	Sterimol/B3: 5.4572
Sterimol/B4: 7.65328	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 632.355	Positive charged surface: 382.727	Negative charged surface: 249.628	Volume: 360.875
Hydrophobic surface: 447.702	Hydrophilic surface: 184.653

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.