MMsINC Database Search


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

MMsINC code: MMs02171183

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(CCC#N)CCC#N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H17N3O4S/c1-20-13-6-5-12(11-14(13)21-2)22(18,19)17(9-3-7-15)10-4-8-16/h5-6,11H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5046 kcal/mol

Physical Properties
Molecular Weight: 323.373 g/mol	logS: -1.91778	SlogP: 1.52187	Reactive groups: 0

Topological Properties
Globularity: 0.111804	Sterimol/B1: 2.91414	Sterimol/B2: 4.84497	Sterimol/B3: 5.65047
Sterimol/B4: 6.99309	Sterimol/L: 14.6573

Surface and Volume Properties
Accessible surface: 554.839	Positive charged surface: 365.01	Negative charged surface: 189.829	Volume: 295.875
Hydrophobic surface: 325.047	Hydrophilic surface: 229.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.