MMsINC Database Search


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

MMsINC code: MMs00695144

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S(C(Cc1cc([N+](=O)[O-])ccc1)C(OCC)=O)C#N

InChI:

InChI=1/C12H12N2O4S/c1-2-18-12(15)11(19-8-13)7-9-4-3-5-10(6-9)14(16)17/h3-6,11H,2,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7866 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -4.37073	SlogP: 2.28325	Reactive groups: 0

Topological Properties
Globularity: 0.221897	Sterimol/B1: 2.99127	Sterimol/B2: 3.71602	Sterimol/B3: 4.89797
Sterimol/B4: 9.19166	Sterimol/L: 11.1571

Surface and Volume Properties
Accessible surface: 494.756	Positive charged surface: 227.651	Negative charged surface: 267.104	Volume: 245.875
Hydrophobic surface: 254.769	Hydrophilic surface: 239.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.