MMsINC Database Search


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

MMsINC code: MMs01433618

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H18N2O5S2/c1-12(19)14-3-2-4-16(11-14)25(22,23)18-10-9-13-5-7-15(8-6-13)24(17,20)21/h2-8,11,18H,9-10H2,1H3,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7114 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.59111	SlogP: 1.05757	Reactive groups: 0

Topological Properties
Globularity: 0.0804509	Sterimol/B1: 2.21297	Sterimol/B2: 3.70712	Sterimol/B3: 3.99586
Sterimol/B4: 9.24708	Sterimol/L: 15.9406

Surface and Volume Properties
Accessible surface: 619.162	Positive charged surface: 310.29	Negative charged surface: 308.871	Volume: 322.75
Hydrophobic surface: 362.666	Hydrophilic surface: 256.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01433619
ENAMINE-ZINC03424337