MMsINC Database Search


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MMsINC code: MMs01844554

Type: Neutral
Formula: C₂₂H₂₁N₄O₂S+

SMILES:

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

InChI:

InChI=1/C22H21N4O2S/c1-15-8-10-18(11-9-15)29(27,28)25-21-22(26-13-16(2)12-17(3)14-26)24-20-7-5-4-6-19(20)23-21/h4-14H,1-3H3,(H,23,25)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.61 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -4.19864	SlogP: 3.63256	Reactive groups: 0

Topological Properties
Globularity: 0.124385	Sterimol/B1: 2.17915	Sterimol/B2: 3.4944	Sterimol/B3: 6.77115
Sterimol/B4: 9.63331	Sterimol/L: 15.9175

Surface and Volume Properties
Accessible surface: 650.055	Positive charged surface: 370.601	Negative charged surface: 279.454	Volume: 373.75
Hydrophobic surface: 527.734	Hydrophilic surface: 122.321

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.