MMsINC Database Search


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MMsINC code: MMs01303480

Type: Neutral
Formula: C₂₀H₂₀N₅O₂S+

SMILES:

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

InChI:

InChI=1/C20H20N5O2S/c1-3-24-12-13-25(14-24)20-19(21-17-6-4-5-7-18(17)22-20)23-28(26,27)16-10-8-15(2)9-11-16/h4-14H,3H2,1-2H3,(H,21,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.221 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -3.96128	SlogP: 3.10352	Reactive groups: 0

Topological Properties
Globularity: 0.120999	Sterimol/B1: 2.84791	Sterimol/B2: 4.42536	Sterimol/B3: 6.34902
Sterimol/B4: 8.25916	Sterimol/L: 16.7314

Surface and Volume Properties
Accessible surface: 638.335	Positive charged surface: 400.579	Negative charged surface: 237.756	Volume: 361.625
Hydrophobic surface: 463.125	Hydrophilic surface: 175.21

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.