MMsINC Database Search


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

MMsINC code: MMs00115083

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N=NN(CC)CC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2S/c1-4-21(5-2)20-18-15-8-10-16(11-9-15)19-24(22,23)17-12-6-14(3)7-13-17/h6-13,19H,4-5H2,1-3H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.976 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -4.01687	SlogP: 4.13632	Reactive groups: 0

Topological Properties
Globularity: 0.116925	Sterimol/B1: 2.35678	Sterimol/B2: 4.33475	Sterimol/B3: 5.94205
Sterimol/B4: 6.17061	Sterimol/L: 15.1828

Surface and Volume Properties
Accessible surface: 620.016	Positive charged surface: 385.465	Negative charged surface: 234.55	Volume: 330.875
Hydrophobic surface: 496.613	Hydrophilic surface: 123.403

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.