MMsINC Database Search


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

MMsINC code: MMs00686832

Type: Neutral
Formula: C₁₆H₁₁N₃O₅S

SMILES:

S\1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N/C/1=N/C(=O
)C

InChI:

InChI=1/C16H11N3O5S/c1-9(20)17-16-18-15(21)14(25-16)8-12-5-6-13(24-12)10-3-2-4-11(7-10)19(22)23/h2-8H,1H3,(H,17,18,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8165 kcal/mol

Physical Properties
Molecular Weight: 357.346 g/mol	logS: -6.51708	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.00368243	Sterimol/B1: 2.37492	Sterimol/B2: 2.37519	Sterimol/B3: 2.98457
Sterimol/B4: 9.58388	Sterimol/L: 14.1743

Surface and Volume Properties
Accessible surface: 554.983	Positive charged surface: 270.101	Negative charged surface: 284.882	Volume: 302.625
Hydrophobic surface: 345.274	Hydrophilic surface: 209.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.