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MMsINC code: MMs00684441

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S1\C(=C\c2ccccc2[N+](=O)[O-])\C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H12N2O4S/c20-16-15(10-13-8-4-5-9-14(13)19(22)23)24-17(21)18(16)11-12-6-2-1-3-7-12/h1-10H,11H2/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5212 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -5.5428	SlogP: 4.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0912489	Sterimol/B1: 2.4631	Sterimol/B2: 4.1651	Sterimol/B3: 5.09111
Sterimol/B4: 5.91464	Sterimol/L: 15.3254

Surface and Volume Properties
Accessible surface: 539.141	Positive charged surface: 242.062	Negative charged surface: 297.079	Volume: 295.875
Hydrophobic surface: 362.608	Hydrophilic surface: 176.533

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.