MMsINC Database Search


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

MMsINC code: MMs02877667

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17NO5S/c1-2-25-19(22)18-15(12-5-7-14(8-6-12)20(23)24)10-13(11-16(18)21)17-4-3-9-26-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5417 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.02865	SlogP: 3.9756	Reactive groups: 1

Topological Properties
Globularity: 0.161601	Sterimol/B1: 1.969	Sterimol/B2: 3.27914	Sterimol/B3: 5.05332
Sterimol/B4: 10.5784	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 601.762	Positive charged surface: 295.973	Negative charged surface: 305.789	Volume: 328.125
Hydrophobic surface: 446.227	Hydrophilic surface: 155.535

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

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.