MMsINC Database Search


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MMsINC code: MMs01851697

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1n(c2nc3c(nc2c1)cccc3)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O2S/c1-16-11-13-18(14-12-16)30(28,29)26-22-15-21-23(27(22)17-7-3-2-4-8-17)25-20-10-6-5-9-19(20)24-21/h5-6,9-15,17,26H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1712 kcal/mol

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -6.46457	SlogP: 5.29442	Reactive groups: 0

Topological Properties
Globularity: 0.168939	Sterimol/B1: 2.37866	Sterimol/B2: 6.61305	Sterimol/B3: 6.78481
Sterimol/B4: 7.20681	Sterimol/L: 14.8471

Surface and Volume Properties
Accessible surface: 670.481	Positive charged surface: 398.64	Negative charged surface: 271.841	Volume: 390.75
Hydrophobic surface: 558.581	Hydrophilic surface: 111.9

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: 0

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Ions/Tautomers related molecules: no related molecules available.