MMsINC Database Search


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MMsINC code: MMs01887231

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1\C=N\c1nc2c(n1CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O2S/c1-3-27-22-11-7-6-10-21(22)25-23(27)24-16-18-8-4-5-9-20(18)26-30(28,29)19-14-12-17(2)13-15-19/h4-16,26H,3H2,1-2H3/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1646 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -6.68804	SlogP: 5.18242	Reactive groups: 0

Topological Properties
Globularity: 0.212938	Sterimol/B1: 2.44765	Sterimol/B2: 5.60679	Sterimol/B3: 6.09126
Sterimol/B4: 7.5214	Sterimol/L: 15.6528

Surface and Volume Properties
Accessible surface: 660.355	Positive charged surface: 375.407	Negative charged surface: 284.948	Volume: 390.625
Hydrophobic surface: 544.743	Hydrophilic surface: 115.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.