MMsINC Database Search


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MMsINC code: MMs00674803

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1

InChI:

InChI=1/C20H16N2O3S/c23-20(16-8-12-18(13-9-16)22(24)25)21-17-10-6-15(7-11-17)14-26-19-4-2-1-3-5-19/h1-13H,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.308 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.9344	SlogP: 5.4058	Reactive groups: 0

Topological Properties
Globularity: 0.0241166	Sterimol/B1: 3.48829	Sterimol/B2: 3.49701	Sterimol/B3: 3.67787
Sterimol/B4: 3.87254	Sterimol/L: 22.3438

Surface and Volume Properties
Accessible surface: 635.389	Positive charged surface: 289.977	Negative charged surface: 345.412	Volume: 334.875
Hydrophobic surface: 482.275	Hydrophilic surface: 153.114

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.