MMsINC Database Search


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

MMsINC code: MMs02803734

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S1\C(=C/c2ccc(OCC)cc2)\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C19H16N2O5S/c1-2-26-16-9-5-13(6-10-16)11-17-18(22)20(19(23)27-17)12-14-3-7-15(8-4-14)21(24)25/h3-11H,2,12H2,1H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7423 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -5.92039	SlogP: 4.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0652405	Sterimol/B1: 3.72821	Sterimol/B2: 3.95452	Sterimol/B3: 5.17845
Sterimol/B4: 5.63772	Sterimol/L: 19.4579

Surface and Volume Properties
Accessible surface: 626.849	Positive charged surface: 312.717	Negative charged surface: 314.132	Volume: 337.875
Hydrophobic surface: 409.457	Hydrophilic surface: 217.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.