MMsINC Database Search


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

MMsINC code: MMs00191023

Type: Neutral
Formula: C₂₀H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c
c1

InChI:

InChI=1/C20H17N3O6S/c1-29-18-10-4-16(5-11-18)22-30(27,28)19-12-6-15(7-13-19)21-20(24)14-2-8-17(9-3-14)23(25)26/h2-13,22H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.198 kcal/mol

Physical Properties
Molecular Weight: 427.437 g/mol	logS: -5.85732	SlogP: 3.6565	Reactive groups: 0

Topological Properties
Globularity: 0.0792368	Sterimol/B1: 2.53123	Sterimol/B2: 3.88387	Sterimol/B3: 4.50996
Sterimol/B4: 10.0975	Sterimol/L: 17.9111

Surface and Volume Properties
Accessible surface: 663.349	Positive charged surface: 339.28	Negative charged surface: 324.069	Volume: 364.5
Hydrophobic surface: 452.307	Hydrophilic surface: 211.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.