MMsINC Database Search


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

MMsINC code: MMs03542509

Type: Neutral
Formula: C₁₄H₁₁NO₄S

SMILES:

S=C(Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1

InChI:

InChI=1/C14H11NO4S/c16-15(17)12-6-8-13(9-7-12)19-14(20)18-10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1728 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -5.61927	SlogP: 3.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0229812	Sterimol/B1: 2.36303	Sterimol/B2: 3.58343	Sterimol/B3: 3.74955
Sterimol/B4: 4.35538	Sterimol/L: 17.5443

Surface and Volume Properties
Accessible surface: 518.452	Positive charged surface: 228.017	Negative charged surface: 290.435	Volume: 255.75
Hydrophobic surface: 357.394	Hydrophilic surface: 161.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.