MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01246838

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(c1N)C1CCCC1)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O2S/c1-14-10-12-16(13-11-14)29(27,28)20-19-22(25-18-9-5-4-8-17(18)24-19)26(21(20)23)15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.112 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.97294	SlogP: 4.51852	Reactive groups: 0

Topological Properties
Globularity: 0.140868	Sterimol/B1: 2.12667	Sterimol/B2: 5.15237	Sterimol/B3: 6.73687
Sterimol/B4: 7.15808	Sterimol/L: 15.5929

Surface and Volume Properties
Accessible surface: 640.581	Positive charged surface: 373.807	Negative charged surface: 266.774	Volume: 373.375
Hydrophobic surface: 526.177	Hydrophilic surface: 114.404

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.