MMsINC Database Search


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

MMsINC code: MMs01112049

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N\N=C/c1cc(n(c1C)-c1ccc(N(C)C)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H26N4O2S/c1-16-6-12-22(13-7-16)29(27,28)24-23-15-19-14-17(2)26(18(19)3)21-10-8-20(9-11-21)25(4)5/h6-15,24H,1-5H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.288 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -4.70184	SlogP: 3.78096	Reactive groups: 0

Topological Properties
Globularity: 0.0595361	Sterimol/B1: 2.46073	Sterimol/B2: 2.4854	Sterimol/B3: 6.4745
Sterimol/B4: 6.52077	Sterimol/L: 20.8654

Surface and Volume Properties
Accessible surface: 702.649	Positive charged surface: 447.78	Negative charged surface: 254.87	Volume: 399
Hydrophobic surface: 593.231	Hydrophilic surface: 109.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.