MMsINC Database Search


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MMsINC code: MMs00194109

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O3S/c1-14-4-8-16(9-5-14)20(19(22)18-3-2-12-25-18)13-15-6-10-17(11-7-15)21(23)24/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.155 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -6.0876	SlogP: 5.07812	Reactive groups: 0

Topological Properties
Globularity: 0.155981	Sterimol/B1: 2.20572	Sterimol/B2: 3.1294	Sterimol/B3: 4.51923
Sterimol/B4: 9.40942	Sterimol/L: 14.243

Surface and Volume Properties
Accessible surface: 566.476	Positive charged surface: 287.762	Negative charged surface: 278.714	Volume: 323.125
Hydrophobic surface: 453.731	Hydrophilic surface: 112.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.