MMsINC Database Search


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MMsINC code: MMs01265448

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3S/c1-12(13-5-3-2-4-6-13)17-16(19)11-22-15-9-7-14(8-10-15)18(20)21/h2-10,12H,11H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.163 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -5.46419	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.0358774	Sterimol/B1: 2.25736	Sterimol/B2: 2.30403	Sterimol/B3: 4.82217
Sterimol/B4: 6.39337	Sterimol/L: 18.3797

Surface and Volume Properties
Accessible surface: 570.45	Positive charged surface: 271.99	Negative charged surface: 298.46	Volume: 290.875
Hydrophobic surface: 398.473	Hydrophilic surface: 171.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.