MMsINC Database Search


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

MMsINC code: MMs00445197

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H18N2O5S2/c1-16(2,3)18-25(22,23)10-8-13(24-9-10)14(19)17-12-7-5-4-6-11(12)15(20)21/h4-9,18H,1-3H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4354 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.95055	SlogP: 2.7754	Reactive groups: 0

Topological Properties
Globularity: 0.0739565	Sterimol/B1: 4.07095	Sterimol/B2: 4.34522	Sterimol/B3: 4.73939
Sterimol/B4: 5.35135	Sterimol/L: 16.9443

Surface and Volume Properties
Accessible surface: 589.186	Positive charged surface: 308.018	Negative charged surface: 281.168	Volume: 323.375
Hydrophobic surface: 351.57	Hydrophilic surface: 237.616

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00445198
ASINEX-ZINC06681722