MMsINC Database Search


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

MMsINC code: MMs01491946

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C17H17N3O3S/c1-2-23-14-7-9-15(10-8-14)24(21,22)20-19-12-13-11-18-17-6-4-3-5-16(13)17/h3-12,18,20H,2H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5854 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -4.18013	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.101755	Sterimol/B1: 2.68178	Sterimol/B2: 3.1227	Sterimol/B3: 5.18262
Sterimol/B4: 9.09207	Sterimol/L: 14.8339

Surface and Volume Properties
Accessible surface: 581.699	Positive charged surface: 322.711	Negative charged surface: 252.948	Volume: 314
Hydrophobic surface: 392.74	Hydrophilic surface: 188.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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.