MMsINC Database Search


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

MMsINC code: MMs01083762

Type: Ionized
Formula: C₁₄H₁₄N₂O₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(N)ccc1CCc1ccc(N)cc1S(=O)(=O)[O-]

InChI:

InChI=1/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3547 kcal/mol

Physical Properties
Molecular Weight: 370.406 g/mol	logS: -2.93422	SlogP: 0.44434	Reactive groups: 0

Topological Properties
Globularity: 0.0310529	Sterimol/B1: 3.30422	Sterimol/B2: 3.35645	Sterimol/B3: 3.57877
Sterimol/B4: 6.89911	Sterimol/L: 15.8925

Surface and Volume Properties
Accessible surface: 535.249	Positive charged surface: 237.751	Negative charged surface: 297.498	Volume: 294.5
Hydrophobic surface: 227.207	Hydrophilic surface: 308.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 6	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:

Parent related molecule:

MMs01083761
CHEMSTAR-ZINC03137668