MMsINC Database Search


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MMsINC code: MMs00731657

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(c1ccccc1NC(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C20H16N2O3S/c1-14-13-15(11-12-18(14)22(24)25)20(23)21-17-9-5-6-10-19(17)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.03 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -7.15083	SlogP: 5.30672	Reactive groups: 0

Topological Properties
Globularity: 0.03703	Sterimol/B1: 3.24524	Sterimol/B2: 3.8893	Sterimol/B3: 5.39418
Sterimol/B4: 5.4159	Sterimol/L: 18.2636

Surface and Volume Properties
Accessible surface: 606.922	Positive charged surface: 291.359	Negative charged surface: 315.563	Volume: 333.875
Hydrophobic surface: 479.724	Hydrophilic surface: 127.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.