MMsINC Database Search


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MMsINC code: MMs00745139

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8648 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -5.6109	SlogP: 3.42532	Reactive groups: 0

Topological Properties
Globularity: 0.00510001	Sterimol/B1: 2.37747	Sterimol/B2: 2.51222	Sterimol/B3: 3.19153
Sterimol/B4: 6.22777	Sterimol/L: 19.5994

Surface and Volume Properties
Accessible surface: 575.279	Positive charged surface: 280.79	Negative charged surface: 294.489	Volume: 293.75
Hydrophobic surface: 417.715	Hydrophilic surface: 157.564

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.