MMsINC Database Search


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

MMsINC code: MMs00670818

Type: Neutral
Formula: C₂₁H₁₄N₂O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N(Cc2cc([N+](=O)[O-])ccc2)C
1=O

InChI:

InChI=1/C21H14N2O5S/c24-20-19(12-17-9-10-18(28-17)15-6-2-1-3-7-15)29-21(25)22(20)13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1427 kcal/mol

Physical Properties
Molecular Weight: 406.418 g/mol	logS: -7.68955	SlogP: 5.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0803947	Sterimol/B1: 2.99118	Sterimol/B2: 3.11549	Sterimol/B3: 4.40472
Sterimol/B4: 9.07629	Sterimol/L: 14.5824

Surface and Volume Properties
Accessible surface: 587.214	Positive charged surface: 270.084	Negative charged surface: 317.129	Volume: 350.875
Hydrophobic surface: 421.08	Hydrophilic surface: 166.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.