MMsINC Database Search


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

MMsINC code: MMs00260591

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(CCC#N)c1ccc(cc1)Cc1ccc(S(=O)(=O)CCC#N)cc1

InChI:

InChI=1/C19H18N2O4S2/c20-11-1-13-26(22,23)18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)27(24,25)14-2-12-21/h3-10H,1-2,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.233 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -4.30122	SlogP: 2.65214	Reactive groups: 0

Topological Properties
Globularity: 0.0516674	Sterimol/B1: 2.4308	Sterimol/B2: 3.3807	Sterimol/B3: 4.7445
Sterimol/B4: 4.81748	Sterimol/L: 23.1341

Surface and Volume Properties
Accessible surface: 660.494	Positive charged surface: 340.757	Negative charged surface: 319.737	Volume: 357.625
Hydrophobic surface: 383.89	Hydrophilic surface: 276.604

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.