MMsINC Database Search


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

MMsINC code: MMs02876616

Type: Neutral
Formula: C₁₉H₁₈N₂O₆S₂

SMILES:

S1(=O)(=O)N(CCCCCN2S(=O)(=O)c3c(cccc3)C2=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O6S2/c22-18-14-8-2-4-10-16(14)28(24,25)20(18)12-6-1-7-13-21-19(23)15-9-3-5-11-17(15)29(21,26)27/h2-5,8-11H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8943 kcal/mol

Physical Properties
Molecular Weight: 434.493 g/mol	logS: -4.66771	SlogP: 1.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0664115	Sterimol/B1: 2.17031	Sterimol/B2: 3.02636	Sterimol/B3: 5.12438
Sterimol/B4: 5.72283	Sterimol/L: 20.0626

Surface and Volume Properties
Accessible surface: 667.76	Positive charged surface: 331.702	Negative charged surface: 336.058	Volume: 359.25
Hydrophobic surface: 467.135	Hydrophilic surface: 200.625

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.