MMsINC Database Search


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MMsINC code: MMs01636974

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S(=O)(CC(=O)N(CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N2O4S/c1-3-13(4-2)12(15)9-19(18)11-8-6-5-7-10(11)14(16)17/h5-8H,3-4,9H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0792 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -3.18628	SlogP: 1.5708	Reactive groups: 0

Topological Properties
Globularity: 0.10621	Sterimol/B1: 2.71928	Sterimol/B2: 3.33954	Sterimol/B3: 4.0348
Sterimol/B4: 5.88724	Sterimol/L: 14.4526

Surface and Volume Properties
Accessible surface: 491.02	Positive charged surface: 273.163	Negative charged surface: 217.857	Volume: 253.5
Hydrophobic surface: 321.879	Hydrophilic surface: 169.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.